hexadecanoyl benzoate

C23H36O3 — CID 57040691

IUPAChexadecanoyl benzoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C23H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(24)26-23(25)21-18-15-14-16-19-21/h14-16,18-19H,2-13,17,20H2,1H3
InChIKeyCWDCUEMOHYMQNS-UHFFFAOYSA-N
MW360.54 g/mol
LogP6.85
Rot. Bonds15

About hexadecanoyl benzoate

hexadecanoyl benzoate (PubChem CID 57040691) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is hexadecanoyl benzoate.

Molecular Properties

Compound Namehexadecanoyl benzoate
PubChem CID57040691
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Namehexadecanoyl benzoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C23H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(24)26-23(25)21-18-15-14-16-19-21/h14-16,18-19H,2-13,17,20H2,1H3
InChIKeyCWDCUEMOHYMQNS-UHFFFAOYSA-N
XLogP6.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

octanoyl benzoate
CID 15556056
dibenzoyl octanedioate
CID 175475842
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
non-1-en-2-yl benzoate
CID 18421349
hexanoyl 4-methylbenzoate
CID 154360764
1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
CID 174875379
4-propyloctadecanoyl benzoate
CID 91015338
bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
CID 141297968
dodecanoyl pyridine-3-carboxylate
CID 23450156
octanoyl 4-(dimethylamino)benzoate
CID 57468337
4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid
CID 174600003

Frequently Asked Questions

What is the IUPAC name of hexadecanoyl benzoate?
The IUPAC name of hexadecanoyl benzoate (CID 57040691) is hexadecanoyl benzoate.
What is the SMILES notation for hexadecanoyl benzoate?
The canonical SMILES for hexadecanoyl benzoate is CCCCCCCCCCCCCCCC(=O)OC(=O)c1ccccc1.
What is the InChIKey of hexadecanoyl benzoate?
The InChIKey is CWDCUEMOHYMQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(24)26-23(25)21-18-15-14-16-19-21/h14-16,18-19H,2-13,17,20H2,1H3.
What are the key properties of hexadecanoyl benzoate?
hexadecanoyl benzoate has a molecular weight of 360.54 g/mol, XLogP of 6.85, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoyl benzoate is sourced from PubChem (CID 57040691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).