(1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one

C13H17ClO2 — CID 100965610

IUPAC(1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
SMILESCC(C)(C)C(=O)[C@@H](Cl)[C@@H](O)c1ccccc1
InChIInChI=1S/C13H17ClO2/c1-13(2,3)12(16)10(14)11(15)9-7-5-4-6-8-9/h4-8,10-11,15H,1-3H3/t10-,11-/m0/s1
InChIKeyVJAFFGRCSIWDNU-QWRGUYRKSA-N
MW240.73 g/mol
LogP2.94
Rot. Bonds3

About (1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one

(1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one (PubChem CID 100965610) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is (1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name(1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
PubChem CID100965610
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name(1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
SMILESCC(C)(C)C(=O)[C@@H](Cl)[C@@H](O)c1ccccc1
InChIInChI=1S/C13H17ClO2/c1-13(2,3)12(16)10(14)11(15)9-7-5-4-6-8-9/h4-8,10-11,15H,1-3H3/t10-,11-/m0/s1
InChIKeyVJAFFGRCSIWDNU-QWRGUYRKSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-hydroxy-1,3-diphenylpropan-1-one
CID 12060204
(2S)-2-chloro-1-phenylpropan-1-ol
CID 146730708
1-methoxy-3,3-dimethyl-1-phenylbutan-2-one
CID 58533113
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 15210216
2,2-dimethylpropanoic acid;2-(methylamino)-1-phenylpropan-1-ol
CID 174574615
1,2-diphenylethane-1,2-diol
CID 159073808
2-chloro-4,4-dimethyl-1-phenylpentan-3-one
CID 82184980
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(1R)-2-chloro-2-fluoro-1-phenylethanol
CID 102153591
2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 131861613
S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12501842

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one?
The IUPAC name of (1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one (CID 100965610) is (1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one.
What is the SMILES notation for (1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one?
The canonical SMILES for (1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one is CC(C)(C)C(=O)[C@@H](Cl)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one?
The InChIKey is VJAFFGRCSIWDNU-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-13(2,3)12(16)10(14)11(15)9-7-5-4-6-8-9/h4-8,10-11,15H,1-3H3/t10-,11-/m0/s1.
What are the key properties of (1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one?
(1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one has a molecular weight of 240.73 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one is sourced from PubChem (CID 100965610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).