EcoDrugPlus


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

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


InChI Key	GCZDIJZDAHHPDE-UHFFFAOYSA-N
Smiles	CCOC(C)(CCC(C)C)C#CC(C)(CCC(C)C)OCC
InChI	InChI=1S/C20H38O2/c1-9-21-19(7,13-11-17(3)4)15-16-20(8,22-10-2)14-12-18(5)6/h17-18H,9-14H2,1-8H3

InChI Key

GCZDIJZDAHHPDE-UHFFFAOYSA-N

Smiles

CCOC(C)(CCC(C)C)C#CC(C)(CCC(C)C)OCC

InChI

InChI=1S/C20H38O2/c1-9-21-19(7,13-11-17(3)4)15-16-20(8,22-10-2)14-12-18(5)6/h17-18H,9-14H2,1-8H3

Property Name	Value
Molecular Formula	C20H38O2
Molecular Weight	310.29
AlogP	5.45
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	18.46
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H38O2

Molecular Weight

310.29

AlogP

5.45

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

18.46

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	169117-72-0
NORMAN SUSDAT
PubChem	134813569

Resources

Reference

CAS NUMBER

169117-72-0

NORMAN SUSDAT

PubChem

134813569

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

2,5,8,11-TETRAMETHYL-6-DODECYN-5,8-DIOL ETHOXYLATE

Structure

Physicochemical Descriptors

Cross References