3-hydroxy-3-methyl-1-phenylbutan-1-one

C11H14O2 — CID 640205

IUPAC3-hydroxy-3-methyl-1-phenylbutan-1-one
SMILESCC(C)(O)CC(=O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-11(2,13)8-10(12)9-6-4-3-5-7-9/h3-7,13H,8H2,1-2H3
InChIKeyJRIXZVRUSPMVBG-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.03
Rot. Bonds3

About 3-hydroxy-3-methyl-1-phenylbutan-1-one

3-hydroxy-3-methyl-1-phenylbutan-1-one (PubChem CID 640205) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name3-hydroxy-3-methyl-1-phenylbutan-1-one
PubChem CID640205
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-hydroxy-3-methyl-1-phenylbutan-1-one
SMILESCC(C)(O)CC(=O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-11(2,13)8-10(12)9-6-4-3-5-7-9/h3-7,13H,8H2,1-2H3
InChIKeyJRIXZVRUSPMVBG-UHFFFAOYSA-N
XLogP2.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-1-phenylbutan-1-one?
The IUPAC name of 3-hydroxy-3-methyl-1-phenylbutan-1-one (CID 640205) is 3-hydroxy-3-methyl-1-phenylbutan-1-one.
What is the SMILES notation for 3-hydroxy-3-methyl-1-phenylbutan-1-one?
The canonical SMILES for 3-hydroxy-3-methyl-1-phenylbutan-1-one is CC(C)(O)CC(=O)c1ccccc1.
What is the InChIKey of 3-hydroxy-3-methyl-1-phenylbutan-1-one?
The InChIKey is JRIXZVRUSPMVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-11(2,13)8-10(12)9-6-4-3-5-7-9/h3-7,13H,8H2,1-2H3.
What are the key properties of 3-hydroxy-3-methyl-1-phenylbutan-1-one?
3-hydroxy-3-methyl-1-phenylbutan-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-1-phenylbutan-1-one is sourced from PubChem (CID 640205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).