5-methylidene-6-pentylpyran-2-one

C11H16O2 — CID 25187962

IUPAC5-methylidene-6-pentylpyran-2-one
SMILESC=C1C=CC(=O)OC1CCCCC
InChIInChI=1S/C11H16O2/c1-3-4-5-6-10-9(2)7-8-11(12)13-10/h7-8,10H,2-6H2,1H3
InChIKeyZIOYVXMZPCLHKR-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.60
Rot. Bonds4

About 5-methylidene-6-pentylpyran-2-one

5-methylidene-6-pentylpyran-2-one (PubChem CID 25187962) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-methylidene-6-pentylpyran-2-one.

Molecular Properties

Compound Name5-methylidene-6-pentylpyran-2-one
PubChem CID25187962
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5-methylidene-6-pentylpyran-2-one
SMILESC=C1C=CC(=O)OC1CCCCC
InChIInChI=1S/C11H16O2/c1-3-4-5-6-10-9(2)7-8-11(12)13-10/h7-8,10H,2-6H2,1H3
InChIKeyZIOYVXMZPCLHKR-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methylidene-6-pentylpyran-2-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 5-methylidene-6-pentylpyran-2-one?
The IUPAC name of 5-methylidene-6-pentylpyran-2-one (CID 25187962) is 5-methylidene-6-pentylpyran-2-one.
What is the SMILES notation for 5-methylidene-6-pentylpyran-2-one?
The canonical SMILES for 5-methylidene-6-pentylpyran-2-one is C=C1C=CC(=O)OC1CCCCC.
What is the InChIKey of 5-methylidene-6-pentylpyran-2-one?
The InChIKey is ZIOYVXMZPCLHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-5-6-10-9(2)7-8-11(12)13-10/h7-8,10H,2-6H2,1H3.
What are the key properties of 5-methylidene-6-pentylpyran-2-one?
5-methylidene-6-pentylpyran-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-6-pentylpyran-2-one is sourced from PubChem (CID 25187962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).