3-[hydroxy(phenyl)methyl]but-3-en-2-one

C11H12O2 — CID 11041240

IUPAC3-[hydroxy(phenyl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(O)c1ccccc1
InChIInChI=1S/C11H12O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-7,11,13H,1H2,2H3
InChIKeyJOZQRTNMSJPYQB-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.87
Rot. Bonds3

About 3-[hydroxy(phenyl)methyl]but-3-en-2-one

3-[hydroxy(phenyl)methyl]but-3-en-2-one (PubChem CID 11041240) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methyl]but-3-en-2-one
PubChem CID11041240
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name3-[hydroxy(phenyl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(O)c1ccccc1
InChIInChI=1S/C11H12O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-7,11,13H,1H2,2H3
InChIKeyJOZQRTNMSJPYQB-UHFFFAOYSA-N
XLogP1.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[hydroxy(phenyl)methyl]but-3-en-2-one 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

1-Phenylethanol
CID 7409
1-Phenyl-1-propanol
CID 7147
Benzoin
CID 8400
Mandelic Acid
CID 1292
(S)-mandelic acid
CID 439616
(-)-Mandelic acid
CID 11914
1-Phenylethanol, (R)-
CID 637516
1-Phenylethanol, (S)-
CID 443135
3-Hydroxy-4-phenylbutan-2-one
CID 6428929
Ethyl 3-phenylhydracrylate, (+-)-
CID 99818
2-Hydroxy-1-phenyl-1-propanone
CID 101121
1-Phenylbutan-1-ol
CID 179386

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(phenyl)methyl]but-3-en-2-one?
The IUPAC name of 3-[hydroxy(phenyl)methyl]but-3-en-2-one (CID 11041240) is 3-[hydroxy(phenyl)methyl]but-3-en-2-one.
What is the SMILES notation for 3-[hydroxy(phenyl)methyl]but-3-en-2-one?
The canonical SMILES for 3-[hydroxy(phenyl)methyl]but-3-en-2-one is C=C(C(C)=O)C(O)c1ccccc1.
What is the InChIKey of 3-[hydroxy(phenyl)methyl]but-3-en-2-one?
The InChIKey is JOZQRTNMSJPYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-7,11,13H,1H2,2H3.
What are the key properties of 3-[hydroxy(phenyl)methyl]but-3-en-2-one?
3-[hydroxy(phenyl)methyl]but-3-en-2-one has a molecular weight of 176.21 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(phenyl)methyl]but-3-en-2-one is sourced from PubChem (CID 11041240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).