2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde

C12H20O — CID 14567374

IUPAC2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde
SMILESCC1(C)CC(=CC=O)CC(C)(C)C1
InChIInChI=1S/C12H20O/c1-11(2)7-10(5-6-13)8-12(3,4)9-11/h5-6H,7-9H2,1-4H3
InChIKeyLNLWVDYSJLMYMK-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds1

About 2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde

2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde (PubChem CID 14567374) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde.

Molecular Properties

Compound Name2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde
PubChem CID14567374
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde
SMILESCC1(C)CC(=CC=O)CC(C)(C)C1
InChIInChI=1S/C12H20O/c1-11(2)7-10(5-6-13)8-12(3,4)9-11/h5-6H,7-9H2,1-4H3
InChIKeyLNLWVDYSJLMYMK-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde 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-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde?
The IUPAC name of 2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde (CID 14567374) is 2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde.
What is the SMILES notation for 2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde?
The canonical SMILES for 2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde is CC1(C)CC(=CC=O)CC(C)(C)C1.
What is the InChIKey of 2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde?
The InChIKey is LNLWVDYSJLMYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-11(2)7-10(5-6-13)8-12(3,4)9-11/h5-6H,7-9H2,1-4H3.
What are the key properties of 2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde?
2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde has a molecular weight of 180.29 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde is sourced from PubChem (CID 14567374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).