3,3-dimethyl-1-phenylbutan-2-one

C12H16O — CID 10171281

IUPAC3,3-dimethyl-1-phenylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1ccccc1
InChIInChI=1S/C12H16O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyXPHFHIMIUFOEEN-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.84
Rot. Bonds2

About 3,3-dimethyl-1-phenylbutan-2-one

3,3-dimethyl-1-phenylbutan-2-one (PubChem CID 10171281) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-phenylbutan-2-one
PubChem CID10171281
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name3,3-dimethyl-1-phenylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1ccccc1
InChIInChI=1S/C12H16O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyXPHFHIMIUFOEEN-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phenylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1-phenylbutan-2-one (CID 10171281) is 3,3-dimethyl-1-phenylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-phenylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-phenylbutan-2-one is CC(C)(C)C(=O)Cc1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-phenylbutan-2-one?
The InChIKey is XPHFHIMIUFOEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-phenylbutan-2-one?
3,3-dimethyl-1-phenylbutan-2-one has a molecular weight of 176.26 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phenylbutan-2-one is sourced from PubChem (CID 10171281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).