1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone

C13H17ClO3 — CID 125472694

IUPAC1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)cc1OC[C@@H](O)CCl
InChIInChI=1S/C13H17ClO3/c1-8-4-9(2)13(10(3)15)12(5-8)17-7-11(16)6-14/h4-5,11,16H,6-7H2,1-3H3/t11-/m0/s1
InChIKeyQNYWLDLJKSNHNO-NSHDSACASA-N
MW256.73 g/mol
LogP2.48
Rot. Bonds5

About 1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone

1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone (PubChem CID 125472694) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone
PubChem CID125472694
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)cc1OC[C@@H](O)CCl
InChIInChI=1S/C13H17ClO3/c1-8-4-9(2)13(10(3)15)12(5-8)17-7-11(16)6-14/h4-5,11,16H,6-7H2,1-3H3/t11-/m0/s1
InChIKeyQNYWLDLJKSNHNO-NSHDSACASA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol
CID 101343601
1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone
CID 112560860
1-chloro-3-(5-chloro-2-methylphenoxy)propan-2-ol
CID 112560845
1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one
CID 98126446
2-ethoxy-4,6-dimethylbenzoic acid
CID 22956565
methyl 2-(methoxymethoxy)-4,6-dimethylbenzoate
CID 59467026
1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol
CID 121215502
1-[2-(2-hydroxypropoxy)-4-methylphenyl]ethanone
CID 63651270
1-(2-hydroxy-4,6-dimethylphenyl)ethanone
CID 139057763
(2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178968
1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone
CID 112568355

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone?
The IUPAC name of 1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone (CID 125472694) is 1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone.
What is the SMILES notation for 1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone?
The canonical SMILES for 1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone is CC(=O)c1c(C)cc(C)cc1OC[C@@H](O)CCl.
What is the InChIKey of 1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone?
The InChIKey is QNYWLDLJKSNHNO-NSHDSACASA-N. The full InChI is InChI=1S/C13H17ClO3/c1-8-4-9(2)13(10(3)15)12(5-8)17-7-11(16)6-14/h4-5,11,16H,6-7H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone?
1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone has a molecular weight of 256.73 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone is sourced from PubChem (CID 125472694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).