1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one

C13H18O2 — CID 6917560

IUPAC1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
SMILESCC(C)(C)C(=O)CC(O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3
InChIKeyLXPTZDCZHVGGBU-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.73
Rot. Bonds3

About 1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one

1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one (PubChem CID 6917560) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
PubChem CID6917560
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
SMILESCC(C)(C)C(=O)CC(O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3
InChIKeyLXPTZDCZHVGGBU-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one?
The IUPAC name of 1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one (CID 6917560) is 1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one.
What is the SMILES notation for 1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one?
The canonical SMILES for 1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one is CC(C)(C)C(=O)CC(O)c1ccccc1.
What is the InChIKey of 1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one?
The InChIKey is LXPTZDCZHVGGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3.
What are the key properties of 1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one?
1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one has a molecular weight of 206.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one is sourced from PubChem (CID 6917560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).