20-oxoicos-10-enyl benzoate

C27H42O3 — CID 168984683

IUPAC20-oxoicos-10-enyl benzoate
SMILESO=CCCCCCCCCC=CCCCCCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C27H42O3/c28-24-20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-25-30-27(29)26-22-18-17-19-23-26/h1-2,17-19,22-24H,3-16,20-21,25H2
InChIKeyVFMSDNHCZFDHDS-UHFFFAOYSA-N
MW414.63 g/mol
LogP7.84
Rot. Bonds20

About 20-oxoicos-10-enyl benzoate

20-oxoicos-10-enyl benzoate (PubChem CID 168984683) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is 20-oxoicos-10-enyl benzoate.

Molecular Properties

Compound Name20-oxoicos-10-enyl benzoate
PubChem CID168984683
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name20-oxoicos-10-enyl benzoate
SMILESO=CCCCCCCCCC=CCCCCCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C27H42O3/c28-24-20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-25-30-27(29)26-22-18-17-19-23-26/h1-2,17-19,22-24H,3-16,20-21,25H2
InChIKeyVFMSDNHCZFDHDS-UHFFFAOYSA-N
XLogP7.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-oxopentyl benzoate
CID 569875
[(E)-11-oxoundec-9-enyl] benzoate
CID 11108985
[(E)-6-oxohex-4-enyl] benzoate
CID 102059213
[(E)-5-iodopent-4-enyl] benzoate
CID 102327620
hex-5-enyl benzoate
CID 22088320
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
[(E)-11,11-diethoxyundec-9-enyl] benzoate
CID 11122026
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
12-chlorododecyl benzoate
CID 89400525
hexyl benzoate
CID 23235
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792

Frequently Asked Questions

What is the IUPAC name of 20-oxoicos-10-enyl benzoate?
The IUPAC name of 20-oxoicos-10-enyl benzoate (CID 168984683) is 20-oxoicos-10-enyl benzoate.
What is the SMILES notation for 20-oxoicos-10-enyl benzoate?
The canonical SMILES for 20-oxoicos-10-enyl benzoate is O=CCCCCCCCCC=CCCCCCCCCCOC(=O)c1ccccc1.
What is the InChIKey of 20-oxoicos-10-enyl benzoate?
The InChIKey is VFMSDNHCZFDHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O3/c28-24-20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-25-30-27(29)26-22-18-17-19-23-26/h1-2,17-19,22-24H,3-16,20-21,25H2.
What are the key properties of 20-oxoicos-10-enyl benzoate?
20-oxoicos-10-enyl benzoate has a molecular weight of 414.63 g/mol, XLogP of 7.84, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-oxoicos-10-enyl benzoate is sourced from PubChem (CID 168984683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).