2-hexyldecyl 10-oxopentadecanoate

C31H60O3 — CID 166099215

IUPAC2-hexyldecyl 10-oxopentadecanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(=O)CCCCC
InChIInChI=1S/C31H60O3/c1-4-7-10-12-15-20-24-29(23-19-11-8-5-2)28-34-31(33)27-22-17-14-13-16-21-26-30(32)25-18-9-6-3/h29H,4-28H2,1-3H3
InChIKeyKEZSORYEQSGCGU-UHFFFAOYSA-N
MW480.82 g/mol
LogP10.14
Rot. Bonds27

About 2-hexyldecyl 10-oxopentadecanoate

2-hexyldecyl 10-oxopentadecanoate (PubChem CID 166099215) has the molecular formula C31H60O3 and a molecular weight of 480.82 g/mol. Its IUPAC name is 2-hexyldecyl 10-oxopentadecanoate.

Molecular Properties

Compound Name2-hexyldecyl 10-oxopentadecanoate
PubChem CID166099215
Molecular FormulaC31H60O3
Molecular Weight480.82 g/mol
Exact Mass480.45
IUPAC Name2-hexyldecyl 10-oxopentadecanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(=O)CCCCC
InChIInChI=1S/C31H60O3/c1-4-7-10-12-15-20-24-29(23-19-11-8-5-2)28-34-31(33)27-22-17-14-13-16-21-26-30(32)25-18-9-6-3/h29H,4-28H2,1-3H3
InChIKeyKEZSORYEQSGCGU-UHFFFAOYSA-N
XLogP10.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.82
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-butyloctyl 8-bromooctanoate
CID 129071902
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate
CID 177026661
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 10-oxopentadecanoate?
The IUPAC name of 2-hexyldecyl 10-oxopentadecanoate (CID 166099215) is 2-hexyldecyl 10-oxopentadecanoate.
What is the SMILES notation for 2-hexyldecyl 10-oxopentadecanoate?
The canonical SMILES for 2-hexyldecyl 10-oxopentadecanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(=O)CCCCC.
What is the InChIKey of 2-hexyldecyl 10-oxopentadecanoate?
The InChIKey is KEZSORYEQSGCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O3/c1-4-7-10-12-15-20-24-29(23-19-11-8-5-2)28-34-31(33)27-22-17-14-13-16-21-26-30(32)25-18-9-6-3/h29H,4-28H2,1-3H3.
What are the key properties of 2-hexyldecyl 10-oxopentadecanoate?
2-hexyldecyl 10-oxopentadecanoate has a molecular weight of 480.82 g/mol, XLogP of 10.14, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 10-oxopentadecanoate is sourced from PubChem (CID 166099215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).