2,2-dicyclohexylethenone

C14H22O — CID 87327719

IUPAC2,2-dicyclohexylethenone
SMILESO=C=C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C14H22O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h12-13H,1-10H2
InChIKeySGQPYTOIKBQLAG-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds2

About 2,2-dicyclohexylethenone

2,2-dicyclohexylethenone (PubChem CID 87327719) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2,2-dicyclohexylethenone.

Molecular Properties

Compound Name2,2-dicyclohexylethenone
PubChem CID87327719
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2,2-dicyclohexylethenone
SMILESO=C=C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C14H22O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h12-13H,1-10H2
InChIKeySGQPYTOIKBQLAG-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dicyclohexylethenone 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 2,2-dicyclohexylethenone?
The IUPAC name of 2,2-dicyclohexylethenone (CID 87327719) is 2,2-dicyclohexylethenone.
What is the SMILES notation for 2,2-dicyclohexylethenone?
The canonical SMILES for 2,2-dicyclohexylethenone is O=C=C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2,2-dicyclohexylethenone?
The InChIKey is SGQPYTOIKBQLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h12-13H,1-10H2.
What are the key properties of 2,2-dicyclohexylethenone?
2,2-dicyclohexylethenone has a molecular weight of 206.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyclohexylethenone is sourced from PubChem (CID 87327719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).