(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one

C12H14O2 — CID 11735641

IUPAC(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one
SMILESC=C[C@H](C)[C@@H](O)C(=O)c1ccccc1
InChIInChI=1S/C12H14O2/c1-3-9(2)11(13)12(14)10-7-5-4-6-8-10/h3-9,11,13H,1H2,2H3/t9-,11+/m0/s1
InChIKeyORLBFPSAYKKFSW-GXSJLCMTSA-N
MW190.24 g/mol
LogP2.05
Rot. Bonds4

About (2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one

(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one (PubChem CID 11735641) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one.

Molecular Properties

Compound Name(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one
PubChem CID11735641
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one
SMILESC=C[C@H](C)[C@@H](O)C(=O)c1ccccc1
InChIInChI=1S/C12H14O2/c1-3-9(2)11(13)12(14)10-7-5-4-6-8-10/h3-9,11,13H,1H2,2H3/t9-,11+/m0/s1
InChIKeyORLBFPSAYKKFSW-GXSJLCMTSA-N
XLogP2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzoin
CID 8400
Phenylglyoxylic Acid
CID 11915
2-Hydroxy-2-methyl-1-phenylpropan-1-one
CID 81984
alpha-Hydroxyacetophenone
CID 68490
3-Hydroxy-4-phenylbutan-2-one
CID 6428929
1-Hydroxycyclohexyl phenyl ketone
CID 70355
Ethanone, 1-phenyl-, dihydroxy deriv.
CID 99611
8-Oxo-8-phenyloctanoic acid
CID 298878
Ethyl benzoylformate
CID 15349
Methyl phenylglyoxalate
CID 84835
Ethanone, 2-(acetyloxy)-1-phenyl-
CID 222851
5-Benzoylpentanoic Acid
CID 223595

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one?
The IUPAC name of (2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one (CID 11735641) is (2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one.
What is the SMILES notation for (2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one?
The canonical SMILES for (2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one is C=C[C@H](C)[C@@H](O)C(=O)c1ccccc1.
What is the InChIKey of (2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one?
The InChIKey is ORLBFPSAYKKFSW-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-9(2)11(13)12(14)10-7-5-4-6-8-10/h3-9,11,13H,1H2,2H3/t9-,11+/m0/s1.
What are the key properties of (2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one?
(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one is sourced from PubChem (CID 11735641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).