5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene

C17H22 — CID 54410227

IUPAC5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene
SMILESCC1=CC2C(C1)C1CC2C2C3CC(C=C3C)C12
InChIInChI=1S/C17H22/c1-8-3-12-13(4-8)15-7-14(12)16-10-5-9(2)11(6-10)17(15)16/h4-5,10-17H,3,6-7H2,1-2H3
InChIKeyVTPCMVFQVMIBAC-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.05
Rot. Bonds

About 5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene

5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene (PubChem CID 54410227) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is 5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene.

Molecular Properties

Compound Name5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene
PubChem CID54410227
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene
SMILESCC1=CC2C(C1)C1CC2C2C3CC(C=C3C)C12
InChIInChI=1S/C17H22/c1-8-3-12-13(4-8)15-7-14(12)16-10-5-9(2)11(6-10)17(15)16/h4-5,10-17H,3,6-7H2,1-2H3
InChIKeyVTPCMVFQVMIBAC-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene 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 5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene?
The IUPAC name of 5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene (CID 54410227) is 5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene.
What is the SMILES notation for 5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene?
The canonical SMILES for 5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene is CC1=CC2C(C1)C1CC2C2C3CC(C=C3C)C12.
What is the InChIKey of 5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene?
The InChIKey is VTPCMVFQVMIBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22/c1-8-3-12-13(4-8)15-7-14(12)16-10-5-9(2)11(6-10)17(15)16/h4-5,10-17H,3,6-7H2,1-2H3.
What are the key properties of 5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene?
5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene has a molecular weight of 226.36 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene is sourced from PubChem (CID 54410227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).