2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one

C12H18O4 — CID 79868813

IUPAC2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one
SMILESCCCC(C)COc1coc(CO)cc1=O
InChIInChI=1S/C12H18O4/c1-3-4-9(2)7-16-12-8-15-10(6-13)5-11(12)14/h5,8-9,13H,3-4,6-7H2,1-2H3
InChIKeyBUVQOSUUEKZHBC-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.95
Rot. Bonds6

About 2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one

2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one (PubChem CID 79868813) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one
PubChem CID79868813
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one
SMILESCCCC(C)COc1coc(CO)cc1=O
InChIInChI=1S/C12H18O4/c1-3-4-9(2)7-16-12-8-15-10(6-13)5-11(12)14/h5,8-9,13H,3-4,6-7H2,1-2H3
InChIKeyBUVQOSUUEKZHBC-UHFFFAOYSA-N
XLogP1.95
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-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 2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one (CID 79868813) is 2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one is CCCC(C)COc1coc(CO)cc1=O.
What is the InChIKey of 2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one?
The InChIKey is BUVQOSUUEKZHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-4-9(2)7-16-12-8-15-10(6-13)5-11(12)14/h5,8-9,13H,3-4,6-7H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one?
2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one has a molecular weight of 226.27 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one is sourced from PubChem (CID 79868813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).