[(E)-heptadec-2-enyl] 4-hydroxybenzoate

C24H38O3 — CID 101322335

IUPAC[(E)-heptadec-2-enyl] 4-hydroxybenzoate
SMILESCCCCCCCCCCCCCC/C=C/COC(=O)c1ccc(O)cc1
InChIInChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-24(26)22-17-19-23(25)20-18-22/h15-20,25H,2-14,21H2,1H3/b16-15+
InChIKeyXLMSNDDCXALVQT-FOCLMDBBSA-N
MW374.57 g/mol
LogP7.20
Rot. Bonds16

About [(E)-heptadec-2-enyl] 4-hydroxybenzoate

[(E)-heptadec-2-enyl] 4-hydroxybenzoate (PubChem CID 101322335) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is [(E)-heptadec-2-enyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(E)-heptadec-2-enyl] 4-hydroxybenzoate
PubChem CID101322335
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name[(E)-heptadec-2-enyl] 4-hydroxybenzoate
SMILESCCCCCCCCCCCCCC/C=C/COC(=O)c1ccc(O)cc1
InChIInChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-24(26)22-17-19-23(25)20-18-22/h15-20,25H,2-14,21H2,1H3/b16-15+
InChIKeyXLMSNDDCXALVQT-FOCLMDBBSA-N
XLogP7.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[(E)-non-2-enyl] 4-hydroxybenzoate
CID 101322245
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
[(E)-dec-3-enyl] 4-hydroxybenzoate
CID 101322254
[(E)-dec-4-enyl] 4-hydroxybenzoate
CID 101322255
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
non-2-enyl 3,4,5-trihydroxybenzoate
CID 90904122
[(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate
CID 24953498
[(E)-dec-1-enyl] 4-hydroxybenzoate
CID 101322252
[(E)-tridec-1-enyl] 4-hydroxybenzoate
CID 101322280

Frequently Asked Questions

What is the IUPAC name of [(E)-heptadec-2-enyl] 4-hydroxybenzoate?
The IUPAC name of [(E)-heptadec-2-enyl] 4-hydroxybenzoate (CID 101322335) is [(E)-heptadec-2-enyl] 4-hydroxybenzoate.
What is the SMILES notation for [(E)-heptadec-2-enyl] 4-hydroxybenzoate?
The canonical SMILES for [(E)-heptadec-2-enyl] 4-hydroxybenzoate is CCCCCCCCCCCCCC/C=C/COC(=O)c1ccc(O)cc1.
What is the InChIKey of [(E)-heptadec-2-enyl] 4-hydroxybenzoate?
The InChIKey is XLMSNDDCXALVQT-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-24(26)22-17-19-23(25)20-18-22/h15-20,25H,2-14,21H2,1H3/b16-15+.
What are the key properties of [(E)-heptadec-2-enyl] 4-hydroxybenzoate?
[(E)-heptadec-2-enyl] 4-hydroxybenzoate has a molecular weight of 374.57 g/mol, XLogP of 7.20, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-heptadec-2-enyl] 4-hydroxybenzoate is sourced from PubChem (CID 101322335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).