methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate

C11H16O2 — CID 72998664

IUPACmethyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(CC2)C1C
InChIInChI=1S/C11H16O2/c1-7-8-3-5-9(6-4-8)10(7)11(12)13-2/h3,5,7-10H,4,6H2,1-2H3
InChIKeyUKAHEABPXIOPRI-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.01
Rot. Bonds1

About methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 72998664) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID72998664
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(CC2)C1C
InChIInChI=1S/C11H16O2/c1-7-8-3-5-9(6-4-8)10(7)11(12)13-2/h3,5,7-10H,4,6H2,1-2H3
InChIKeyUKAHEABPXIOPRI-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate 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 methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 72998664) is methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)C1C2C=CC(CC2)C1C.
What is the InChIKey of methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is UKAHEABPXIOPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-8-3-5-9(6-4-8)10(7)11(12)13-2/h3,5,7-10H,4,6H2,1-2H3.
What are the key properties of methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 72998664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).