[(3E)-3-octylidenetridecyl] hexanoate

C27H52O2 — CID 134363824

IUPAC[(3E)-3-octylidenetridecyl] hexanoate
SMILESCCCCCCC/C=C(\CCCCCCCCCC)CCOC(=O)CCCCC
InChIInChI=1S/C27H52O2/c1-4-7-10-12-14-15-17-20-22-26(21-19-16-13-11-8-5-2)24-25-29-27(28)23-18-9-6-3/h21H,4-20,22-25H2,1-3H3/b26-21+
InChIKeyRAUWVIMSNOBLHS-YYADALCUSA-N
MW408.71 g/mol
LogP9.32
Rot. Bonds22

About [(3E)-3-octylidenetridecyl] hexanoate

[(3E)-3-octylidenetridecyl] hexanoate (PubChem CID 134363824) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is [(3E)-3-octylidenetridecyl] hexanoate.

Molecular Properties

Compound Name[(3E)-3-octylidenetridecyl] hexanoate
PubChem CID134363824
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Name[(3E)-3-octylidenetridecyl] hexanoate
SMILESCCCCCCC/C=C(\CCCCCCCCCC)CCOC(=O)CCCCC
InChIInChI=1S/C27H52O2/c1-4-7-10-12-14-15-17-20-22-26(21-19-16-13-11-8-5-2)24-25-29-27(28)23-18-9-6-3/h21H,4-20,22-25H2,1-3H3/b26-21+
InChIKeyRAUWVIMSNOBLHS-YYADALCUSA-N
XLogP9.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.32
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

bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
hexacosyl icos-13-enoate
CID 166097796
octyl (E)-octadec-9-enoate
CID 6044893
pentatriacontyl icos-13-enoate
CID 166097693
tetracosyl (Z)-icos-11-enoate
CID 72710761
propyl (E)-octadec-9-enoate
CID 5463340
butyl (Z)-docos-13-enoate
CID 6436513
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
butyl tetradec-6-enoate
CID 123290881

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-octylidenetridecyl] hexanoate?
The IUPAC name of [(3E)-3-octylidenetridecyl] hexanoate (CID 134363824) is [(3E)-3-octylidenetridecyl] hexanoate.
What is the SMILES notation for [(3E)-3-octylidenetridecyl] hexanoate?
The canonical SMILES for [(3E)-3-octylidenetridecyl] hexanoate is CCCCCCC/C=C(\CCCCCCCCCC)CCOC(=O)CCCCC.
What is the InChIKey of [(3E)-3-octylidenetridecyl] hexanoate?
The InChIKey is RAUWVIMSNOBLHS-YYADALCUSA-N. The full InChI is InChI=1S/C27H52O2/c1-4-7-10-12-14-15-17-20-22-26(21-19-16-13-11-8-5-2)24-25-29-27(28)23-18-9-6-3/h21H,4-20,22-25H2,1-3H3/b26-21+.
What are the key properties of [(3E)-3-octylidenetridecyl] hexanoate?
[(3E)-3-octylidenetridecyl] hexanoate has a molecular weight of 408.71 g/mol, XLogP of 9.32, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-octylidenetridecyl] hexanoate is sourced from PubChem (CID 134363824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).