EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K61O222P3D
EPA CompTox	DTXSID40864961

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K61O222P3D

EPA CompTox

DTXSID40864961


InChI Key	DCEUMOZSMAUPSP-UHFFFAOYSA-N
Smiles	CC(CCOC(=O)C=C(C)C)CCC=C(C)C
InChI	InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,11,14H,6,8-10H2,1-5H3

InChI Key

DCEUMOZSMAUPSP-UHFFFAOYSA-N

Smiles

CC(CCOC(=O)C=C(C)C)CCC=C(C)C

InChI

InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,11,14H,6,8-10H2,1-5H3

Property Name	Value
Molecular Formula	C15H26O2
Molecular Weight	238.19
AlogP	4.27
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	26.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H26O2

Molecular Weight

238.19

AlogP

4.27

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	20770-40-5
NORMAN SUSDAT
FDA SRS	K61O222P3D
PubChem	89382
ChemSpider	80662.0

Resources

Reference

CAS NUMBER

20770-40-5

NORMAN SUSDAT

FDA SRS

K61O222P3D

PubChem

89382

ChemSpider

80662.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-BUTENOIC ACID, 3-METHYL-, 3,7-DIMETHYL-6-OCTEN-1-YL ESTER

Structure

Physicochemical Descriptors

Cross References