1-(3-chlorophenyl)-3,3-dimethylbutan-2-one

C12H15ClO — CID 59128725

IUPAC1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H15ClO/c1-12(2,3)11(14)8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3
InChIKeyGNVHORKXGDUXKE-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.50
Rot. Bonds2

About 1-(3-chlorophenyl)-3,3-dimethylbutan-2-one

1-(3-chlorophenyl)-3,3-dimethylbutan-2-one (PubChem CID 59128725) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
PubChem CID59128725
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H15ClO/c1-12(2,3)11(14)8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3
InChIKeyGNVHORKXGDUXKE-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(3-chlorophenyl)-3,3-dimethylbutan-2-one (CID 59128725) is 1-(3-chlorophenyl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3,3-dimethylbutan-2-one?
The InChIKey is GNVHORKXGDUXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-12(2,3)11(14)8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-3,3-dimethylbutan-2-one?
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one has a molecular weight of 210.70 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 59128725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).