1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one

C12H15ClO2 — CID 116746687

IUPAC1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one
SMILESCCC(C)(OC)C(=O)c1ccccc1Cl
InChIInChI=1S/C12H15ClO2/c1-4-12(2,15-3)11(14)9-7-5-6-8-10(9)13/h5-8H,4H2,1-3H3
InChIKeyTWYJUVDEBJYBHZ-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.34
Rot. Bonds4

About 1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one

1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one (PubChem CID 116746687) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one
PubChem CID116746687
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one
SMILESCCC(C)(OC)C(=O)c1ccccc1Cl
InChIInChI=1S/C12H15ClO2/c1-4-12(2,15-3)11(14)9-7-5-6-8-10(9)13/h5-8H,4H2,1-3H3
InChIKeyTWYJUVDEBJYBHZ-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
1-(2-fluoro-3-methoxyphenyl)-2-methoxy-2-methylbutan-1-one
CID 116746583
ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
CID 22664966
1-(2-chlorophenyl)-2-(ethylamino)-2-methylpropan-1-one
CID 97356118
1-(2-chlorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one
CID 79062329
2-methoxy-2-methyl-1-(2-methylthiophen-3-yl)butan-1-one
CID 102831119
2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one
CID 19347636
2-amino-1-(2-chlorophenyl)-2-methylpropan-1-one
CID 82282086
2-amino-1-(2-chlorophenyl)-2-methylpentan-1-one
CID 116556904
2-methoxy-1-(2-methoxy-3,4-dimethylphenyl)-2-methylbutan-1-one
CID 103433056
3-methoxy-3-methyl-1-phenylpentan-2-one
CID 116746653
2-ethoxy-1-(2-ethoxyphenyl)-2-methylbutan-1-one
CID 116746823

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one (CID 116746687) is 1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one is CCC(C)(OC)C(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one?
The InChIKey is TWYJUVDEBJYBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-4-12(2,15-3)11(14)9-7-5-6-8-10(9)13/h5-8H,4H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one?
1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one has a molecular weight of 226.70 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 116746687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).