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

C12H18O4 — CID 83157630

IUPAC2-(hydroxymethyl)-5-(4-methylpentoxy)pyran-4-one
SMILESCC(C)CCCOc1coc(CO)cc1=O
InChIInChI=1S/C12H18O4/c1-9(2)4-3-5-15-12-8-16-10(7-13)6-11(12)14/h6,8-9,13H,3-5,7H2,1-2H3
InChIKeyDWRXRZOFRHJLBI-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.95
Rot. Bonds6

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

2-(hydroxymethyl)-5-(4-methylpentoxy)pyran-4-one (PubChem CID 83157630) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(4-methylpentoxy)pyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(4-methylpentoxy)pyran-4-one
PubChem CID83157630
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-(hydroxymethyl)-5-(4-methylpentoxy)pyran-4-one
SMILESCC(C)CCCOc1coc(CO)cc1=O
InChIInChI=1S/C12H18O4/c1-9(2)4-3-5-15-12-8-16-10(7-13)6-11(12)14/h6,8-9,13H,3-5,7H2,1-2H3
InChIKeyDWRXRZOFRHJLBI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(hydroxymethyl)-5-(4-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-(4-methylpentoxy)pyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-(4-methylpentoxy)pyran-4-one (CID 83157630) is 2-(hydroxymethyl)-5-(4-methylpentoxy)pyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-(4-methylpentoxy)pyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-(4-methylpentoxy)pyran-4-one is CC(C)CCCOc1coc(CO)cc1=O.
What is the InChIKey of 2-(hydroxymethyl)-5-(4-methylpentoxy)pyran-4-one?
The InChIKey is DWRXRZOFRHJLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(2)4-3-5-15-12-8-16-10(7-13)6-11(12)14/h6,8-9,13H,3-5,7H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-5-(4-methylpentoxy)pyran-4-one?
2-(hydroxymethyl)-5-(4-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-(4-methylpentoxy)pyran-4-one is sourced from PubChem (CID 83157630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).