pentyl 4-oxo-4-phenylbutanoate

C15H20O3 — CID 15040238

IUPACpentyl 4-oxo-4-phenylbutanoate
SMILESCCCCCOC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-2-3-7-12-18-15(17)11-10-14(16)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyPIGYVSXCUZJDKU-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.38
Rot. Bonds8

About pentyl 4-oxo-4-phenylbutanoate

pentyl 4-oxo-4-phenylbutanoate (PubChem CID 15040238) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is pentyl 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namepentyl 4-oxo-4-phenylbutanoate
PubChem CID15040238
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namepentyl 4-oxo-4-phenylbutanoate
SMILESCCCCCOC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-2-3-7-12-18-15(17)11-10-14(16)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyPIGYVSXCUZJDKU-UHFFFAOYSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl phenylacetate
CID 7590
Ethyl benzoylacetate
CID 7170
Isopropyl Phenylacetate
CID 62553
Isoamyl phenylacetate
CID 7600
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Ethyl 4-phenylbutanoate
CID 61452
3-Phenyl propyl hexanoate
CID 221417
Methyl 4-Phenylbutyrate
CID 281254
Butyl phenylacetate
CID 31210
Octyl phenylacetate
CID 61050

Frequently Asked Questions

What is the IUPAC name of pentyl 4-oxo-4-phenylbutanoate?
The IUPAC name of pentyl 4-oxo-4-phenylbutanoate (CID 15040238) is pentyl 4-oxo-4-phenylbutanoate.
What is the SMILES notation for pentyl 4-oxo-4-phenylbutanoate?
The canonical SMILES for pentyl 4-oxo-4-phenylbutanoate is CCCCCOC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of pentyl 4-oxo-4-phenylbutanoate?
The InChIKey is PIGYVSXCUZJDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-3-7-12-18-15(17)11-10-14(16)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3.
What are the key properties of pentyl 4-oxo-4-phenylbutanoate?
pentyl 4-oxo-4-phenylbutanoate has a molecular weight of 248.32 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 15040238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).