3-chloro-2-hydroxy-1-phenylhexan-1-one

C12H15ClO2 — CID 21268919

IUPAC3-chloro-2-hydroxy-1-phenylhexan-1-one
SMILESCCCC(Cl)C(O)C(=O)c1ccccc1
InChIInChI=1S/C12H15ClO2/c1-2-6-10(13)12(15)11(14)9-7-4-3-5-8-9/h3-5,7-8,10,12,15H,2,6H2,1H3
InChIKeyHGWSXBRLZIBLHP-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.64
Rot. Bonds5

About 3-chloro-2-hydroxy-1-phenylhexan-1-one

3-chloro-2-hydroxy-1-phenylhexan-1-one (PubChem CID 21268919) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 3-chloro-2-hydroxy-1-phenylhexan-1-one.

Molecular Properties

Compound Name3-chloro-2-hydroxy-1-phenylhexan-1-one
PubChem CID21268919
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name3-chloro-2-hydroxy-1-phenylhexan-1-one
SMILESCCCC(Cl)C(O)C(=O)c1ccccc1
InChIInChI=1S/C12H15ClO2/c1-2-6-10(13)12(15)11(14)9-7-4-3-5-8-9/h3-5,7-8,10,12,15H,2,6H2,1H3
InChIKeyHGWSXBRLZIBLHP-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.64
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

4-chloro-2-methyl-1-phenylheptan-1-one
CID 20528468
2,3-dichloro-1-phenylpentan-1-one
CID 140666488
(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
2,3,4-trihydroxy-1-phenylhexan-1-one
CID 176900279
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one
CID 76974159
(2S)-2-[(R)-hydroxy(phenyl)methyl]-1-phenylpentan-1-one
CID 14448660
2,4-dichloro-1-phenylbutan-1-one
CID 19063902
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
(2S)-1-phenyl-2-pyrrolidin-1-ylpentan-1-one
CID 86310958
2-(hexan-3-ylamino)-2-hydroxy-1-phenylethanone
CID 70513847
(2R,3R)-2,3-dihydroxy-4-methyl-1-phenylpentan-1-one
CID 134995688
2-pentyl-1-phenylheptan-1-one
CID 67882345

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-hydroxy-1-phenylhexan-1-one?
The IUPAC name of 3-chloro-2-hydroxy-1-phenylhexan-1-one (CID 21268919) is 3-chloro-2-hydroxy-1-phenylhexan-1-one.
What is the SMILES notation for 3-chloro-2-hydroxy-1-phenylhexan-1-one?
The canonical SMILES for 3-chloro-2-hydroxy-1-phenylhexan-1-one is CCCC(Cl)C(O)C(=O)c1ccccc1.
What is the InChIKey of 3-chloro-2-hydroxy-1-phenylhexan-1-one?
The InChIKey is HGWSXBRLZIBLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-2-6-10(13)12(15)11(14)9-7-4-3-5-8-9/h3-5,7-8,10,12,15H,2,6H2,1H3.
What are the key properties of 3-chloro-2-hydroxy-1-phenylhexan-1-one?
3-chloro-2-hydroxy-1-phenylhexan-1-one has a molecular weight of 226.70 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hydroxy-1-phenylhexan-1-one is sourced from PubChem (CID 21268919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).