[(2S)-heptadec-8-en-2-yl] butanoate

C21H40O2 — CID 90734048

IUPAC[(2S)-heptadec-8-en-2-yl] butanoate
SMILESCCCCCCCCC=CCCCCC[C@H](C)OC(=O)CCC
InChIInChI=1S/C21H40O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-20(3)23-21(22)18-5-2/h12-13,20H,4-11,14-19H2,1-3H3/t20-/m0/s1
InChIKeyHQBGDHCWJRCFTO-FQEVSTJZSA-N
MW324.55 g/mol
LogP6.98
Rot. Bonds16

About [(2S)-heptadec-8-en-2-yl] butanoate

[(2S)-heptadec-8-en-2-yl] butanoate (PubChem CID 90734048) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is [(2S)-heptadec-8-en-2-yl] butanoate.

Molecular Properties

Compound Name[(2S)-heptadec-8-en-2-yl] butanoate
PubChem CID90734048
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name[(2S)-heptadec-8-en-2-yl] butanoate
SMILESCCCCCCCCC=CCCCCC[C@H](C)OC(=O)CCC
InChIInChI=1S/C21H40O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-20(3)23-21(22)18-5-2/h12-13,20H,4-11,14-19H2,1-3H3/t20-/m0/s1
InChIKeyHQBGDHCWJRCFTO-FQEVSTJZSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Triolein
CID 5497163
Ethyl Oleate
CID 5363269
Methyl Oleate
CID 5364509
11-Tetradecenyl acetate, (11E)-
CID 5367650
Methyl linoleate
CID 5284421
Butyl Oleate
CID 5354342
Oxacycloheptadec-8-en-2-one, (8Z)-
CID 5365703
11-Tetradecenyl acetate, (11Z)-
CID 5367692
Trilinolein
CID 5322095
Ethyl linolenate
CID 5367460
(Z)-9-Tetradecenyl acetate
CID 5364714
9,12-Tetradecadien-1-ol, 1-acetate, (9E,12Z)-
CID 6436633

Frequently Asked Questions

What is the IUPAC name of [(2S)-heptadec-8-en-2-yl] butanoate?
The IUPAC name of [(2S)-heptadec-8-en-2-yl] butanoate (CID 90734048) is [(2S)-heptadec-8-en-2-yl] butanoate.
What is the SMILES notation for [(2S)-heptadec-8-en-2-yl] butanoate?
The canonical SMILES for [(2S)-heptadec-8-en-2-yl] butanoate is CCCCCCCCC=CCCCCC[C@H](C)OC(=O)CCC.
What is the InChIKey of [(2S)-heptadec-8-en-2-yl] butanoate?
The InChIKey is HQBGDHCWJRCFTO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H40O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-20(3)23-21(22)18-5-2/h12-13,20H,4-11,14-19H2,1-3H3/t20-/m0/s1.
What are the key properties of [(2S)-heptadec-8-en-2-yl] butanoate?
[(2S)-heptadec-8-en-2-yl] butanoate has a molecular weight of 324.55 g/mol, XLogP of 6.98, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-heptadec-8-en-2-yl] butanoate is sourced from PubChem (CID 90734048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).