benzyl 2-oxo-8-phenyloctanoate

C21H24O3 — CID 18371042

IUPACbenzyl 2-oxo-8-phenyloctanoate
SMILESO=C(CCCCCCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H24O3/c22-20(21(23)24-17-19-14-8-4-9-15-19)16-10-2-1-5-11-18-12-6-3-7-13-18/h3-4,6-9,12-15H,1-2,5,10-11,16-17H2
InChIKeyFIQGRHDIUSXPBP-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.49
Rot. Bonds10

About benzyl 2-oxo-8-phenyloctanoate

benzyl 2-oxo-8-phenyloctanoate (PubChem CID 18371042) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is benzyl 2-oxo-8-phenyloctanoate.

Molecular Properties

Compound Namebenzyl 2-oxo-8-phenyloctanoate
PubChem CID18371042
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Namebenzyl 2-oxo-8-phenyloctanoate
SMILESO=C(CCCCCCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H24O3/c22-20(21(23)24-17-19-14-8-4-9-15-19)16-10-2-1-5-11-18-12-6-3-7-13-18/h3-4,6-9,12-15H,1-2,5,10-11,16-17H2
InChIKeyFIQGRHDIUSXPBP-UHFFFAOYSA-N
XLogP4.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-oxodecanoate
CID 18370296
benzyl 6-amino-2-oxohexanoate
CID 175985284
benzyl 2,8-dioxo-8-phenyloctanoate
CID 134392623
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
benzyl 2-oxonon-8-enoate
CID 150291557
benzyl 8-hydroxy-8-methyl-2-oxononanoate
CID 134392729
benzyl 8,8-difluoro-2-oxononanoate
CID 134392727
15-phenylpentadecanoic acid
CID 2737151
benzyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370884
benzyl 6-benzamido-2-oxohexanoate
CID 134392614
benzyl 4-phenylbutanoate
CID 11961623
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxo-8-phenyloctanoate?
The IUPAC name of benzyl 2-oxo-8-phenyloctanoate (CID 18371042) is benzyl 2-oxo-8-phenyloctanoate.
What is the SMILES notation for benzyl 2-oxo-8-phenyloctanoate?
The canonical SMILES for benzyl 2-oxo-8-phenyloctanoate is O=C(CCCCCCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-oxo-8-phenyloctanoate?
The InChIKey is FIQGRHDIUSXPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c22-20(21(23)24-17-19-14-8-4-9-15-19)16-10-2-1-5-11-18-12-6-3-7-13-18/h3-4,6-9,12-15H,1-2,5,10-11,16-17H2.
What are the key properties of benzyl 2-oxo-8-phenyloctanoate?
benzyl 2-oxo-8-phenyloctanoate has a molecular weight of 324.42 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxo-8-phenyloctanoate is sourced from PubChem (CID 18371042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).