3-oxo-5-phenylcyclohexane-1-carbaldehyde

C13H14O2 — CID 22007917

IUPAC3-oxo-5-phenylcyclohexane-1-carbaldehyde
SMILESO=CC1CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C13H14O2/c14-9-10-6-12(8-13(15)7-10)11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2
InChIKeyGGMKIFPSLNYJEC-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.34
Rot. Bonds2

About 3-oxo-5-phenylcyclohexane-1-carbaldehyde

3-oxo-5-phenylcyclohexane-1-carbaldehyde (PubChem CID 22007917) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-oxo-5-phenylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-oxo-5-phenylcyclohexane-1-carbaldehyde
PubChem CID22007917
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name3-oxo-5-phenylcyclohexane-1-carbaldehyde
SMILESO=CC1CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C13H14O2/c14-9-10-6-12(8-13(15)7-10)11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2
InChIKeyGGMKIFPSLNYJEC-UHFFFAOYSA-N
XLogP2.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-oxo-5-phenylcyclohexane-1-carbaldehyde 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-oxo-5-phenylcyclohexane-1-carbaldehyde?
The IUPAC name of 3-oxo-5-phenylcyclohexane-1-carbaldehyde (CID 22007917) is 3-oxo-5-phenylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-oxo-5-phenylcyclohexane-1-carbaldehyde?
The canonical SMILES for 3-oxo-5-phenylcyclohexane-1-carbaldehyde is O=CC1CC(=O)CC(c2ccccc2)C1.
What is the InChIKey of 3-oxo-5-phenylcyclohexane-1-carbaldehyde?
The InChIKey is GGMKIFPSLNYJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c14-9-10-6-12(8-13(15)7-10)11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2.
What are the key properties of 3-oxo-5-phenylcyclohexane-1-carbaldehyde?
3-oxo-5-phenylcyclohexane-1-carbaldehyde has a molecular weight of 202.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-phenylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 22007917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).