1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one

C12H15ClO2 — CID 141465013

IUPAC1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one
SMILESCC(C)(O)C(C(=O)CCl)c1ccccc1
InChIInChI=1S/C12H15ClO2/c1-12(2,15)11(10(14)8-13)9-6-4-3-5-7-9/h3-7,11,15H,8H2,1-2H3
InChIKeyLDHKJEDVHFIHKW-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.35
Rot. Bonds4

About 1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one

1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one (PubChem CID 141465013) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one.

Molecular Properties

Compound Name1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one
PubChem CID141465013
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one
SMILESCC(C)(O)C(C(=O)CCl)c1ccccc1
InChIInChI=1S/C12H15ClO2/c1-12(2,15)11(10(14)8-13)9-6-4-3-5-7-9/h3-7,11,15H,8H2,1-2H3
InChIKeyLDHKJEDVHFIHKW-UHFFFAOYSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.35
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

(2R)-3-hydroxy-3-methyl-2-phenylbutanoic acid
CID 10559714
5-ethyl-5-hydroxy-4-phenylheptan-3-one
CID 129196616
3,3-dichloro-2-phenylbutanoic acid
CID 22472453
2-hydroxy-2-methyl-4-oxo-3-phenylpentanoic acid
CID 134892401
3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid
CID 57023511
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
1-chloro-3-(4-phenylphenyl)butan-2-one
CID 15676008
(3-chloro-2-oxo-1-phenylpropyl) formate
CID 173431233
3,3-dimethyl-5-oxo-2-phenylhexanoic acid
CID 54456459
3-amino-3-methyl-2-phenylbutanoic acid;hydrochloride
CID 70199608
4,6-dihydroxy-2,4,6,8-tetramethyl-3,7-diphenylnonan-5-one
CID 141291359
1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one
CID 58128890

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one?
The IUPAC name of 1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one (CID 141465013) is 1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one.
What is the SMILES notation for 1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one?
The canonical SMILES for 1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one is CC(C)(O)C(C(=O)CCl)c1ccccc1.
What is the InChIKey of 1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one?
The InChIKey is LDHKJEDVHFIHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-12(2,15)11(10(14)8-13)9-6-4-3-5-7-9/h3-7,11,15H,8H2,1-2H3.
What are the key properties of 1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one?
1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one has a molecular weight of 226.70 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one is sourced from PubChem (CID 141465013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).