1-hydroxy-4-methylpentan-3-one

C6H12O2 — CID 14711688

IUPAC1-hydroxy-4-methylpentan-3-one
SMILESCC(C)C(=O)CCO
InChIInChI=1S/C6H12O2/c1-5(2)6(8)3-4-7/h5,7H,3-4H2,1-2H3
InChIKeyPWKGUHIWXLFLFN-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.59
Rot. Bonds3

About 1-hydroxy-4-methylpentan-3-one

1-hydroxy-4-methylpentan-3-one (PubChem CID 14711688) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 1-hydroxy-4-methylpentan-3-one.

Molecular Properties

Compound Name1-hydroxy-4-methylpentan-3-one
PubChem CID14711688
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name1-hydroxy-4-methylpentan-3-one
SMILESCC(C)C(=O)CCO
InChIInChI=1S/C6H12O2/c1-5(2)6(8)3-4-7/h5,7H,3-4H2,1-2H3
InChIKeyPWKGUHIWXLFLFN-UHFFFAOYSA-N
XLogP0.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-hydroxy-4-methylpentan-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-methylpentan-3-one?
The IUPAC name of 1-hydroxy-4-methylpentan-3-one (CID 14711688) is 1-hydroxy-4-methylpentan-3-one.
What is the SMILES notation for 1-hydroxy-4-methylpentan-3-one?
The canonical SMILES for 1-hydroxy-4-methylpentan-3-one is CC(C)C(=O)CCO.
What is the InChIKey of 1-hydroxy-4-methylpentan-3-one?
The InChIKey is PWKGUHIWXLFLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-5(2)6(8)3-4-7/h5,7H,3-4H2,1-2H3.
What are the key properties of 1-hydroxy-4-methylpentan-3-one?
1-hydroxy-4-methylpentan-3-one has a molecular weight of 116.16 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-methylpentan-3-one is sourced from PubChem (CID 14711688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).