EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RC23J822RU
EPA CompTox	DTXSID80992272

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RC23J822RU

EPA CompTox

DTXSID80992272


InChI Key	AOVJXHIIJRHNOT-UHFFFAOYSA-N
Smiles	O=C(OCC(C)(C)CC(C)C)CCCCCCCCCCC
InChI	InChI=1/C20H40O2/c1-6-7-8-9-10-11-12-13-14-15-19(21)22-17-20(4,5)16-18(2)3/h18H,6-17H2,1-5H3

InChI Key

AOVJXHIIJRHNOT-UHFFFAOYSA-N

Smiles

O=C(OCC(C)(C)CC(C)C)CCCCCCCCCCC

InChI

InChI=1/C20H40O2/c1-6-7-8-9-10-11-12-13-14-15-19(21)22-17-20(4,5)16-18(2)3/h18H,6-17H2,1-5H3

Property Name	Value
Molecular Formula	C20H40O2
Molecular Weight	312.3
AlogP	6.52
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	26.3
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H40O2

Molecular Weight

312.3

AlogP

6.52

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

26.3

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	71672-90-7
NORMAN SUSDAT
FDA SRS	RC23J822RU
PubChem	3018230

Resources

Reference

CAS NUMBER

71672-90-7

NORMAN SUSDAT

FDA SRS

RC23J822RU

PubChem

3018230

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

2,2,4-TRIMETHYLPENTYL LAURATE

Structure

Physicochemical Descriptors

Cross References