phenyl 3-hydroxybutanoate

C10H12O3 — CID 15128113

IUPACphenyl 3-hydroxybutanoate
SMILESCC(O)CC(=O)Oc1ccccc1
InChIInChI=1S/C10H12O3/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3
InChIKeyMIIQPRIXWCBVMJ-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.36
Rot. Bonds3

About phenyl 3-hydroxybutanoate

phenyl 3-hydroxybutanoate (PubChem CID 15128113) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is phenyl 3-hydroxybutanoate.

Molecular Properties

Compound Namephenyl 3-hydroxybutanoate
PubChem CID15128113
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namephenyl 3-hydroxybutanoate
SMILESCC(O)CC(=O)Oc1ccccc1
InChIInChI=1S/C10H12O3/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3
InChIKeyMIIQPRIXWCBVMJ-UHFFFAOYSA-N
XLogP1.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenyl 3-hydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diphenyl 2-methylbutanedioate
CID 19419895
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
phenyl 4,4,4-trichloro-3-hydroxybutanoate
CID 4027551
phenyl 3,5-dimethylheptanoate
CID 142632376
phenyl 3-hydroxyheptanoate
CID 174418768
benzyl 3-hydroxybutanoate
CID 562226
phenyl propanoate
CID 161258381
phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate
CID 11119752
phenyl (3S)-3-benzylsulfanylbutanoate
CID 135044856
[(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium
CID 171381217
4-oxo-4-phenoxy-2-phenylbutanoic acid
CID 70447338
phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate
CID 15401349

Frequently Asked Questions

What is the IUPAC name of phenyl 3-hydroxybutanoate?
The IUPAC name of phenyl 3-hydroxybutanoate (CID 15128113) is phenyl 3-hydroxybutanoate.
What is the SMILES notation for phenyl 3-hydroxybutanoate?
The canonical SMILES for phenyl 3-hydroxybutanoate is CC(O)CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-hydroxybutanoate?
The InChIKey is MIIQPRIXWCBVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3.
What are the key properties of phenyl 3-hydroxybutanoate?
phenyl 3-hydroxybutanoate has a molecular weight of 180.20 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-hydroxybutanoate is sourced from PubChem (CID 15128113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).