(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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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).