1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one

C12H16O2 — CID 162516243

IUPAC1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one
SMILESCc1cccc(C(=O)CC(C)O)c1C
InChIInChI=1S/C12H16O2/c1-8-5-4-6-11(10(8)3)12(14)7-9(2)13/h4-6,9,13H,7H2,1-3H3
InChIKeyLLYRPRDTMHAYRX-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.26
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one

1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one (PubChem CID 162516243) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one
PubChem CID162516243
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one
SMILESCc1cccc(C(=O)CC(C)O)c1C
InChIInChI=1S/C12H16O2/c1-8-5-4-6-11(10(8)3)12(14)7-9(2)13/h4-6,9,13H,7H2,1-3H3
InChIKeyLLYRPRDTMHAYRX-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylphenyl)-4-methylpentan-1-one
CID 62548356
3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one
CID 116596230
1-(2,3-dimethylphenyl)-3,3,3-trifluoropropan-1-one
CID 62548173
1-(2,3-dimethylphenyl)-3-(ethylamino)propan-1-one
CID 116565761
1,3-bis(2,3-dimethylphenyl)propan-1-one
CID 24726238
1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589428
1-(2,3-dimethylphenyl)-3-methoxy-3-methylbutan-1-one
CID 103023156
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
2,3-dimethylbenzoyl iodide
CID 87941796
1-(2,3-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63527519
(2S)-2-(2,3-dimethylphenyl)propanoyl chloride
CID 177150078
2,3-dimethylbenzohydrazide
CID 16790549

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one (CID 162516243) is 1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one is Cc1cccc(C(=O)CC(C)O)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one?
The InChIKey is LLYRPRDTMHAYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-8-5-4-6-11(10(8)3)12(14)7-9(2)13/h4-6,9,13H,7H2,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one?
1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one is sourced from PubChem (CID 162516243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).