3-(2,7-dimethylcycloheptylidene)propanal

C12H20O — CID 71395974

IUPAC3-(2,7-dimethylcycloheptylidene)propanal
SMILESCC1CCCCC(C)C1=CCC=O
InChIInChI=1S/C12H20O/c1-10-6-3-4-7-11(2)12(10)8-5-9-13/h8-11H,3-7H2,1-2H3
InChIKeyMQRGSXJSSYFUJW-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds2

About 3-(2,7-dimethylcycloheptylidene)propanal

3-(2,7-dimethylcycloheptylidene)propanal (PubChem CID 71395974) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-(2,7-dimethylcycloheptylidene)propanal.

Molecular Properties

Compound Name3-(2,7-dimethylcycloheptylidene)propanal
PubChem CID71395974
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3-(2,7-dimethylcycloheptylidene)propanal
SMILESCC1CCCCC(C)C1=CCC=O
InChIInChI=1S/C12H20O/c1-10-6-3-4-7-11(2)12(10)8-5-9-13/h8-11H,3-7H2,1-2H3
InChIKeyMQRGSXJSSYFUJW-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2,7-dimethylcycloheptylidene)propanal 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-(2,7-dimethylcycloheptylidene)propanal?
The IUPAC name of 3-(2,7-dimethylcycloheptylidene)propanal (CID 71395974) is 3-(2,7-dimethylcycloheptylidene)propanal.
What is the SMILES notation for 3-(2,7-dimethylcycloheptylidene)propanal?
The canonical SMILES for 3-(2,7-dimethylcycloheptylidene)propanal is CC1CCCCC(C)C1=CCC=O.
What is the InChIKey of 3-(2,7-dimethylcycloheptylidene)propanal?
The InChIKey is MQRGSXJSSYFUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-10-6-3-4-7-11(2)12(10)8-5-9-13/h8-11H,3-7H2,1-2H3.
What are the key properties of 3-(2,7-dimethylcycloheptylidene)propanal?
3-(2,7-dimethylcycloheptylidene)propanal has a molecular weight of 180.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-dimethylcycloheptylidene)propanal is sourced from PubChem (CID 71395974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).