2-heptyl-1,1-dimethylcycloundecane

C20H40 — CID 174977900

IUPAC2-heptyl-1,1-dimethylcycloundecane
SMILESCCCCCCCC1CCCCCCCCCC1(C)C
InChIInChI=1S/C20H40/c1-4-5-6-10-13-16-19-17-14-11-8-7-9-12-15-18-20(19,2)3/h19H,4-18H2,1-3H3
InChIKeyIDAMPGZWALGPSR-UHFFFAOYSA-N
MW280.54 g/mol
LogP7.51
Rot. Bonds6

About 2-heptyl-1,1-dimethylcycloundecane

2-heptyl-1,1-dimethylcycloundecane (PubChem CID 174977900) has the molecular formula C20H40 and a molecular weight of 280.54 g/mol. Its IUPAC name is 2-heptyl-1,1-dimethylcycloundecane.

Molecular Properties

Compound Name2-heptyl-1,1-dimethylcycloundecane
PubChem CID174977900
Molecular FormulaC20H40
Molecular Weight280.54 g/mol
Exact Mass280.31
IUPAC Name2-heptyl-1,1-dimethylcycloundecane
SMILESCCCCCCCC1CCCCCCCCCC1(C)C
InChIInChI=1S/C20H40/c1-4-5-6-10-13-16-19-17-14-11-8-7-9-12-15-18-20(19,2)3/h19H,4-18H2,1-3H3
InChIKeyIDAMPGZWALGPSR-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.54
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-heptyl-1,1-dimethylcycloundecane 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 2-heptyl-1,1-dimethylcycloundecane?
The IUPAC name of 2-heptyl-1,1-dimethylcycloundecane (CID 174977900) is 2-heptyl-1,1-dimethylcycloundecane.
What is the SMILES notation for 2-heptyl-1,1-dimethylcycloundecane?
The canonical SMILES for 2-heptyl-1,1-dimethylcycloundecane is CCCCCCCC1CCCCCCCCCC1(C)C.
What is the InChIKey of 2-heptyl-1,1-dimethylcycloundecane?
The InChIKey is IDAMPGZWALGPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40/c1-4-5-6-10-13-16-19-17-14-11-8-7-9-12-15-18-20(19,2)3/h19H,4-18H2,1-3H3.
What are the key properties of 2-heptyl-1,1-dimethylcycloundecane?
2-heptyl-1,1-dimethylcycloundecane has a molecular weight of 280.54 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1,1-dimethylcycloundecane is sourced from PubChem (CID 174977900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).