(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid

C15H20O4 — CID 45116505

IUPAC(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
SMILESCCCCOC(=O)C[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C15H20O4/c1-2-3-9-19-15(18)11-13(10-14(16)17)12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyOJKPOCZYELBGMU-ZDUSSCGKSA-N
MW264.32 g/mol
LogP2.98
Rot. Bonds8

About (3S)-5-butoxy-5-oxo-3-phenylpentanoic acid

(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid (PubChem CID 45116505) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S)-5-butoxy-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
PubChem CID45116505
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
SMILESCCCCOC(=O)C[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C15H20O4/c1-2-3-9-19-15(18)11-13(10-14(16)17)12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyOJKPOCZYELBGMU-ZDUSSCGKSA-N
XLogP2.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 4-amino-3-phenylbutanoate
CID 69403918
butyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate
CID 77146578
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
butyl 3-ethoxy-3-phenylpropanoate
CID 174751774
butyl 5-phenylheptanoate
CID 175289062
1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate
CID 91718798
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione
CID 3785979
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
butyl N-(1-phenylethyl)carbamate
CID 571821

Frequently Asked Questions

What is the IUPAC name of (3S)-5-butoxy-5-oxo-3-phenylpentanoic acid?
The IUPAC name of (3S)-5-butoxy-5-oxo-3-phenylpentanoic acid (CID 45116505) is (3S)-5-butoxy-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for (3S)-5-butoxy-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for (3S)-5-butoxy-5-oxo-3-phenylpentanoic acid is CCCCOC(=O)C[C@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-5-butoxy-5-oxo-3-phenylpentanoic acid?
The InChIKey is OJKPOCZYELBGMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20O4/c1-2-3-9-19-15(18)11-13(10-14(16)17)12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (3S)-5-butoxy-5-oxo-3-phenylpentanoic acid?
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-butoxy-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 45116505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).