1-hydroxy-3-methyl-1-phenylbut-3-en-2-one

C11H12O2 — CID 15667859

IUPAC1-hydroxy-3-methyl-1-phenylbut-3-en-2-one
SMILESC=C(C)C(=O)C(O)c1ccccc1
InChIInChI=1S/C11H12O2/c1-8(2)10(12)11(13)9-6-4-3-5-7-9/h3-7,11,13H,1H2,2H3
InChIKeyPFIAIPUPNALSOB-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.87
Rot. Bonds3

About 1-hydroxy-3-methyl-1-phenylbut-3-en-2-one

1-hydroxy-3-methyl-1-phenylbut-3-en-2-one (PubChem CID 15667859) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-hydroxy-3-methyl-1-phenylbut-3-en-2-one.

Molecular Properties

Compound Name1-hydroxy-3-methyl-1-phenylbut-3-en-2-one
PubChem CID15667859
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name1-hydroxy-3-methyl-1-phenylbut-3-en-2-one
SMILESC=C(C)C(=O)C(O)c1ccccc1
InChIInChI=1S/C11H12O2/c1-8(2)10(12)11(13)9-6-4-3-5-7-9/h3-7,11,13H,1H2,2H3
InChIKeyPFIAIPUPNALSOB-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'}

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Related Compounds

3-methyl-2-methylidene-1-phenylbut-3-en-1-ol
CID 12507780
[(2R)-2-hydroxy-2-phenylacetyl] 2-methylprop-2-enoate
CID 88758596
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
(2S)-2-hydroxy-2-phenylacetic acid;hydrate
CID 139987845
(2S)-2-hydroxy-2-phenylacetic acid;hydrochloride
CID 141322731
azane;2-hydroxy-2-phenylacetic acid
CID 23617102
(2R)-2-hydroxy-2-phenylacetic acid;rhodium
CID 174857137
(2R)-2-hydroxy-2-phenylacetic acid;zinc
CID 57473641
acetic acid;2-phenylpropane-1,1-diol
CID 57375719

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-methyl-1-phenylbut-3-en-2-one?
The IUPAC name of 1-hydroxy-3-methyl-1-phenylbut-3-en-2-one (CID 15667859) is 1-hydroxy-3-methyl-1-phenylbut-3-en-2-one.
What is the SMILES notation for 1-hydroxy-3-methyl-1-phenylbut-3-en-2-one?
The canonical SMILES for 1-hydroxy-3-methyl-1-phenylbut-3-en-2-one is C=C(C)C(=O)C(O)c1ccccc1.
What is the InChIKey of 1-hydroxy-3-methyl-1-phenylbut-3-en-2-one?
The InChIKey is PFIAIPUPNALSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-8(2)10(12)11(13)9-6-4-3-5-7-9/h3-7,11,13H,1H2,2H3.
What are the key properties of 1-hydroxy-3-methyl-1-phenylbut-3-en-2-one?
1-hydroxy-3-methyl-1-phenylbut-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 1-hydroxy-3-methyl-1-phenylbut-3-en-2-one is sourced from PubChem (CID 15667859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).