2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate

C36H72O5 — CID 121469457

IUPAC2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCCCCCOCCOCCOCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C36H72O5/c1-4-7-10-13-15-16-17-18-20-23-28-38-30-32-40-33-31-39-29-24-27-36(37)41-34-35(25-21-12-9-6-3)26-22-19-14-11-8-5-2/h35H,4-34H2,1-3H3
InChIKeyWTVYHLZLAJKQGT-UHFFFAOYSA-N
MW584.97 g/mol
LogP10.62
Rot. Bonds35

About 2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate

2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate (PubChem CID 121469457) has the molecular formula C36H72O5 and a molecular weight of 584.97 g/mol. Its IUPAC name is 2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Name2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
PubChem CID121469457
Molecular FormulaC36H72O5
Molecular Weight584.97 g/mol
Exact Mass584.54
IUPAC Name2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCCCCCOCCOCCOCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C36H72O5/c1-4-7-10-13-15-16-17-18-20-23-28-38-30-32-40-33-31-39-29-24-27-36(37)41-34-35(25-21-12-9-6-3)26-22-19-14-11-8-5-2/h35H,4-34H2,1-3H3
InChIKeyWTVYHLZLAJKQGT-UHFFFAOYSA-N
XLogP10.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hexyldecyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470321
2-butyloctyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470052
2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469904
2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469346
2-tetradecyloctadecyl hexadecanoate
CID 3023956
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-octyldodecyl docosanoate
CID 22623513
bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate
CID 161055065
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469950

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate?
The IUPAC name of 2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate (CID 121469457) is 2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate.
What is the SMILES notation for 2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate?
The canonical SMILES for 2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate is CCCCCCCCCCCCOCCOCCOCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate?
The InChIKey is WTVYHLZLAJKQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O5/c1-4-7-10-13-15-16-17-18-20-23-28-38-30-32-40-33-31-39-29-24-27-36(37)41-34-35(25-21-12-9-6-3)26-22-19-14-11-8-5-2/h35H,4-34H2,1-3H3.
What are the key properties of 2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate?
2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate has a molecular weight of 584.97 g/mol, XLogP of 10.62, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121469457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).