EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	YXAUCFKZAYHVNJ-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)OOC(C)(C)CC(C)(C)C
InChI	InChI=1S/C18H36O3/c1-7-8-9-10-11-12-13-14-16(19)20-21-18(5,6)15-17(2,3)4/h7-15H2,1-6H3

InChI Key

YXAUCFKZAYHVNJ-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)OOC(C)(C)CC(C)(C)C

InChI

InChI=1S/C18H36O3/c1-7-8-9-10-11-12-13-14-16(19)20-21-18(5,6)15-17(2,3)4/h7-15H2,1-6H3

Property Name	Value
Molecular Formula	C18H36O3
Molecular Weight	300.27
AlogP	5.82
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	35.53
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H36O3

Molecular Weight

300.27

AlogP

5.82

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

11.0

Polar Surface Area

35.53

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

21.0

Resources	Reference
NORMAN SUSDAT
PubChem	87225207

Resources

Reference

NORMAN SUSDAT

PubChem

87225207


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).

2,4,4-TRIMETHYLPENTAN-2-YL DECANEPEROXOATE

Structure

Physicochemical Descriptors

Cross References