EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RV4A3425ES
EPA CompTox	DTXSID80242587

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RV4A3425ES

EPA CompTox

DTXSID80242587


InChI Key	AHRBCOJLJNGMPZ-UHFFFAOYSA-N
Smiles	O=C(OC(C)(C)CCCC(=C)CC)CCCC
InChI	InChI=1/C15H28O2/c1-6-8-11-14(16)17-15(4,5)12-9-10-13(3)7-2/h3,6-12H2,1-2,4-5H3

InChI Key

AHRBCOJLJNGMPZ-UHFFFAOYSA-N

Smiles

O=C(OC(C)(C)CCCC(=C)CC)CCCC

InChI

InChI=1/C15H28O2/c1-6-8-11-14(16)17-15(4,5)12-9-10-13(3)7-2/h3,6-12H2,1-2,4-5H3

Property Name	Value
Molecular Formula	C15H28O2
Molecular Weight	240.21
AlogP	4.63
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	26.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H28O2

Molecular Weight

240.21

AlogP

4.63

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	96846-65-0
NORMAN SUSDAT
FDA SRS	RV4A3425ES
PubChem	16206161

Resources

Reference

CAS NUMBER

96846-65-0

NORMAN SUSDAT

FDA SRS

RV4A3425ES

PubChem

16206161

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1,1-DIMETHYL-5-METHYLENEHEPTYL VALERATE

Structure

Physicochemical Descriptors

Cross References