EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives ; Drinking Water Chemicals
Molecule Category	Free-form

Keyword(s):

Food Contact Chemicals ; Plastic additives ; Drinking Water Chemicals

Molecule Category

Free-form


InChI Key	UJPBHKAGZFOZKS-UHFFFAOYSA-N
Smiles	CCC(C)(CCC(C)C)C(=O)OOC(C)(C)C
InChI	InChI=1/C14H28O3/c1-8-14(7,10-9-11(2)3)12(15)16-17-13(4,5)6/h11H,8-10H2,1-7H3

InChI Key

UJPBHKAGZFOZKS-UHFFFAOYSA-N

Smiles

CCC(C)(CCC(C)C)C(=O)OOC(C)(C)C

InChI

InChI=1/C14H28O3/c1-8-14(7,10-9-11(2)3)12(15)16-17-13(4,5)6/h11H,8-10H2,1-7H3

Property Name	Value
Molecular Formula	C14H28O3
Molecular Weight	244.2
AlogP	4.11
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	35.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H28O3

Molecular Weight

244.2

AlogP

4.11

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

35.53

Heavy Atoms

17.0

Resources	Reference
NORMAN SUSDAT

Resources

Reference

NORMAN SUSDAT


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-ETHYL-2,5-DIMETHYLHEXANEPEROXOIC ACID TERT-BUTYL ESTER

Structure

Physicochemical Descriptors

Cross References