octanoyl benzoate

C15H20O3 — CID 15556056

IUPACoctanoyl benzoate
SMILESCCCCCCCC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-2-3-4-5-9-12-14(16)18-15(17)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3
InChIKeyDOQDTAKZUKDSAG-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.73
Rot. Bonds7

About octanoyl benzoate

octanoyl benzoate (PubChem CID 15556056) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is octanoyl benzoate.

Molecular Properties

Compound Nameoctanoyl benzoate
PubChem CID15556056
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameoctanoyl benzoate
SMILESCCCCCCCC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-2-3-4-5-9-12-14(16)18-15(17)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3
InChIKeyDOQDTAKZUKDSAG-UHFFFAOYSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.73
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

hexadecanoyl benzoate
CID 57040691
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 octanoyl benzoate?
The IUPAC name of octanoyl benzoate (CID 15556056) is octanoyl benzoate.
What is the SMILES notation for octanoyl benzoate?
The canonical SMILES for octanoyl benzoate is CCCCCCCC(=O)OC(=O)c1ccccc1.
What is the InChIKey of octanoyl benzoate?
The InChIKey is DOQDTAKZUKDSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-3-4-5-9-12-14(16)18-15(17)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3.
What are the key properties of octanoyl benzoate?
octanoyl benzoate has a molecular weight of 248.32 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octanoyl benzoate is sourced from PubChem (CID 15556056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).