EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20240224

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20240224


InChI Key	OLKHPKJDRMQATD-OTWHNJEPSA-N
Smiles	CCCCCCCCCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChI	InChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-12-20(21)22-19-15-17(4)13-14-18(19)16(2)3/h16-19H,5-15H2,1-4H3/t17-,18+,19-/m0/s1

InChI Key

OLKHPKJDRMQATD-OTWHNJEPSA-N

Smiles

CCCCCCCCCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C

InChI

InChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-12-20(21)22-19-15-17(4)13-14-18(19)16(2)3/h16-19H,5-15H2,1-4H3/t17-,18+,19-/m0/s1

Property Name	Value
Molecular Formula	C20H38O2
Molecular Weight	310.29
AlogP	6.13
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	26.3
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H38O2

Molecular Weight

310.29

AlogP

6.13

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

26.3

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	94020-93-6
NORMAN SUSDAT
PubChem	12738088
ChemSpider	21166448.0

Resources

Reference

CAS NUMBER

94020-93-6

NORMAN SUSDAT

PubChem

12738088

ChemSpider

21166448.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(1ALPHA,2BETA,5ALPHA)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL DECANOATE

Structure

Physicochemical Descriptors

Cross References