3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran

C11H18O — CID 14437956

IUPAC3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran
SMILESC=C1COC2CCCCCC2C1
InChIInChI=1S/C11H18O/c1-9-7-10-5-3-2-4-6-11(10)12-8-9/h10-11H,1-8H2
InChIKeyPAJQOPHYRXYQOT-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.91
Rot. Bonds

About 3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran

3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran (PubChem CID 14437956) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran.

Molecular Properties

Compound Name3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran
PubChem CID14437956
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran
SMILESC=C1COC2CCCCCC2C1
InChIInChI=1S/C11H18O/c1-9-7-10-5-3-2-4-6-11(10)12-8-9/h10-11H,1-8H2
InChIKeyPAJQOPHYRXYQOT-UHFFFAOYSA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran 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-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran?
The IUPAC name of 3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran (CID 14437956) is 3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran.
What is the SMILES notation for 3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran?
The canonical SMILES for 3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran is C=C1COC2CCCCCC2C1.
What is the InChIKey of 3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran?
The InChIKey is PAJQOPHYRXYQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-9-7-10-5-3-2-4-6-11(10)12-8-9/h10-11H,1-8H2.
What are the key properties of 3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran?
3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran has a molecular weight of 166.26 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran is sourced from PubChem (CID 14437956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).