pentyl 3-oxo-2-(2-phenylethyl)butanoate

C17H24O3 — CID 18370478

IUPACpentyl 3-oxo-2-(2-phenylethyl)butanoate
SMILESCCCCCOC(=O)C(CCc1ccccc1)C(C)=O
InChIInChI=1S/C17H24O3/c1-3-4-8-13-20-17(19)16(14(2)18)12-11-15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-13H2,1-2H3
InChIKeyFKDFIDFWDHVTNZ-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.56
Rot. Bonds9

About pentyl 3-oxo-2-(2-phenylethyl)butanoate

pentyl 3-oxo-2-(2-phenylethyl)butanoate (PubChem CID 18370478) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is pentyl 3-oxo-2-(2-phenylethyl)butanoate.

Molecular Properties

Compound Namepentyl 3-oxo-2-(2-phenylethyl)butanoate
PubChem CID18370478
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namepentyl 3-oxo-2-(2-phenylethyl)butanoate
SMILESCCCCCOC(=O)C(CCc1ccccc1)C(C)=O
InChIInChI=1S/C17H24O3/c1-3-4-8-13-20-17(19)16(14(2)18)12-11-15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-13H2,1-2H3
InChIKeyFKDFIDFWDHVTNZ-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.56
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

2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370832
octyl 2-amino-4-phenylbutanoate
CID 3071082
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
4-phenylbutyl 2-heptylundecanoate
CID 129279311
4-phenylbutyl 2-butyloctanoate
CID 129279338
3-phenylpropyl 2-heptylundecanoate
CID 129279131
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
butyl 2-amino-3-hydroxy-5-phenylpentanoate
CID 152627714
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
heptyl 7-phenylheptyl carbonate
CID 67251382
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914

Frequently Asked Questions

What is the IUPAC name of pentyl 3-oxo-2-(2-phenylethyl)butanoate?
The IUPAC name of pentyl 3-oxo-2-(2-phenylethyl)butanoate (CID 18370478) is pentyl 3-oxo-2-(2-phenylethyl)butanoate.
What is the SMILES notation for pentyl 3-oxo-2-(2-phenylethyl)butanoate?
The canonical SMILES for pentyl 3-oxo-2-(2-phenylethyl)butanoate is CCCCCOC(=O)C(CCc1ccccc1)C(C)=O.
What is the InChIKey of pentyl 3-oxo-2-(2-phenylethyl)butanoate?
The InChIKey is FKDFIDFWDHVTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-4-8-13-20-17(19)16(14(2)18)12-11-15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-13H2,1-2H3.
What are the key properties of pentyl 3-oxo-2-(2-phenylethyl)butanoate?
pentyl 3-oxo-2-(2-phenylethyl)butanoate has a molecular weight of 276.38 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-oxo-2-(2-phenylethyl)butanoate is sourced from PubChem (CID 18370478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).