(1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one

C12H15ClO2 — CID 11379154

IUPAC(1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one
SMILESCCC(=O)[C@H](C)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2/c1-3-11(14)8(2)12(15)9-4-6-10(13)7-5-9/h4-8,12,15H,3H2,1-2H3/t8-,12+/m0/s1
InChIKeyNOWPZGOIXHDZQK-QPUJVOFHSA-N
MW226.70 g/mol
LogP2.99
Rot. Bonds4

About (1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one

(1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one (PubChem CID 11379154) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is (1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one.

Molecular Properties

Compound Name(1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one
PubChem CID11379154
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name(1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one
SMILESCCC(=O)[C@H](C)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2/c1-3-11(14)8(2)12(15)9-4-6-10(13)7-5-9/h4-8,12,15H,3H2,1-2H3/t8-,12+/m0/s1
InChIKeyNOWPZGOIXHDZQK-QPUJVOFHSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Stk329392
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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one?
The IUPAC name of (1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one (CID 11379154) is (1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one.
What is the SMILES notation for (1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one?
The canonical SMILES for (1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one is CCC(=O)[C@H](C)[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one?
The InChIKey is NOWPZGOIXHDZQK-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-3-11(14)8(2)12(15)9-4-6-10(13)7-5-9/h4-8,12,15H,3H2,1-2H3/t8-,12+/m0/s1.
What are the key properties of (1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one?
(1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one has a molecular weight of 226.70 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(4-chlorophenyl)-1-hydroxy-2-methylpentan-3-one is sourced from PubChem (CID 11379154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).