[(3E)-3-hexylideneundecyl] benzoate

C24H38O2 — CID 134363962

IUPAC[(3E)-3-hexylideneundecyl] benzoate
SMILESCCCCC/C=C(\CCCCCCCC)CCOC(=O)c1ccccc1
InChIInChI=1S/C24H38O2/c1-3-5-7-9-10-13-17-22(16-12-8-6-4-2)20-21-26-24(25)23-18-14-11-15-19-23/h11,14-16,18-19H,3-10,12-13,17,20-21H2,1-2H3/b22-16+
InChIKeyMPRGXXCVTKRPOD-CJLVFECKSA-N
MW358.57 g/mol
LogP7.49
Rot. Bonds15

About [(3E)-3-hexylideneundecyl] benzoate

[(3E)-3-hexylideneundecyl] benzoate (PubChem CID 134363962) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is [(3E)-3-hexylideneundecyl] benzoate.

Molecular Properties

Compound Name[(3E)-3-hexylideneundecyl] benzoate
PubChem CID134363962
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name[(3E)-3-hexylideneundecyl] benzoate
SMILESCCCCC/C=C(\CCCCCCCC)CCOC(=O)c1ccccc1
InChIInChI=1S/C24H38O2/c1-3-5-7-9-10-13-17-22(16-12-8-6-4-2)20-21-26-24(25)23-18-14-11-15-19-23/h11,14-16,18-19H,3-10,12-13,17,20-21H2,1-2H3/b22-16+
InChIKeyMPRGXXCVTKRPOD-CJLVFECKSA-N
XLogP7.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 57.49
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

benzoic acid;bis((3E)-3-hexylideneundecan-1-ol);[(3E)-3-hexylideneundecyl] benzoate;[(E)-3-hexylundec-3-enyl] benzoate;methane
CID 162222074
hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
(111C)butyl benzoate
CID 11994383
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
2-nonoxyethyl benzoate
CID 140608587
2-butyl-1-phenylnon-2-en-1-one
CID 57359358

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-hexylideneundecyl] benzoate?
The IUPAC name of [(3E)-3-hexylideneundecyl] benzoate (CID 134363962) is [(3E)-3-hexylideneundecyl] benzoate.
What is the SMILES notation for [(3E)-3-hexylideneundecyl] benzoate?
The canonical SMILES for [(3E)-3-hexylideneundecyl] benzoate is CCCCC/C=C(\CCCCCCCC)CCOC(=O)c1ccccc1.
What is the InChIKey of [(3E)-3-hexylideneundecyl] benzoate?
The InChIKey is MPRGXXCVTKRPOD-CJLVFECKSA-N. The full InChI is InChI=1S/C24H38O2/c1-3-5-7-9-10-13-17-22(16-12-8-6-4-2)20-21-26-24(25)23-18-14-11-15-19-23/h11,14-16,18-19H,3-10,12-13,17,20-21H2,1-2H3/b22-16+.
What are the key properties of [(3E)-3-hexylideneundecyl] benzoate?
[(3E)-3-hexylideneundecyl] benzoate has a molecular weight of 358.57 g/mol, XLogP of 7.49, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-hexylideneundecyl] benzoate is sourced from PubChem (CID 134363962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).