3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one

C13H20O2 — CID 14016816

IUPAC3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one
SMILESC=C1C(CCCCC)OC2CC(=O)CC12
InChIInChI=1S/C13H20O2/c1-3-4-5-6-12-9(2)11-7-10(14)8-13(11)15-12/h11-13H,2-8H2,1H3
InChIKeyZKQNAIUHPQXLNU-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.87
Rot. Bonds4

About 3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one

3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one (PubChem CID 14016816) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one.

Molecular Properties

Compound Name3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one
PubChem CID14016816
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one
SMILESC=C1C(CCCCC)OC2CC(=O)CC12
InChIInChI=1S/C13H20O2/c1-3-4-5-6-12-9(2)11-7-10(14)8-13(11)15-12/h11-13H,2-8H2,1H3
InChIKeyZKQNAIUHPQXLNU-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-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 3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one?
The IUPAC name of 3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one (CID 14016816) is 3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one.
What is the SMILES notation for 3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one?
The canonical SMILES for 3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one is C=C1C(CCCCC)OC2CC(=O)CC12.
What is the InChIKey of 3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one?
The InChIKey is ZKQNAIUHPQXLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-4-5-6-12-9(2)11-7-10(14)8-13(11)15-12/h11-13H,2-8H2,1H3.
What are the key properties of 3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one?
3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one has a molecular weight of 208.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-pentyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-5-one is sourced from PubChem (CID 14016816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).