2-(3-oxocyclohexyl)-2-phenylacetaldehyde

C14H16O2 — CID 87427545

IUPAC2-(3-oxocyclohexyl)-2-phenylacetaldehyde
SMILESO=CC(c1ccccc1)C1CCCC(=O)C1
InChIInChI=1S/C14H16O2/c15-10-14(11-5-2-1-3-6-11)12-7-4-8-13(16)9-12/h1-3,5-6,10,12,14H,4,7-9H2
InChIKeyQCFHDJDVGDKFGE-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.73
Rot. Bonds3

About 2-(3-oxocyclohexyl)-2-phenylacetaldehyde

2-(3-oxocyclohexyl)-2-phenylacetaldehyde (PubChem CID 87427545) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(3-oxocyclohexyl)-2-phenylacetaldehyde.

Molecular Properties

Compound Name2-(3-oxocyclohexyl)-2-phenylacetaldehyde
PubChem CID87427545
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name2-(3-oxocyclohexyl)-2-phenylacetaldehyde
SMILESO=CC(c1ccccc1)C1CCCC(=O)C1
InChIInChI=1S/C14H16O2/c15-10-14(11-5-2-1-3-6-11)12-7-4-8-13(16)9-12/h1-3,5-6,10,12,14H,4,7-9H2
InChIKeyQCFHDJDVGDKFGE-UHFFFAOYSA-N
XLogP2.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxocyclohexyl)-2-phenylacetaldehyde?
The IUPAC name of 2-(3-oxocyclohexyl)-2-phenylacetaldehyde (CID 87427545) is 2-(3-oxocyclohexyl)-2-phenylacetaldehyde.
What is the SMILES notation for 2-(3-oxocyclohexyl)-2-phenylacetaldehyde?
The canonical SMILES for 2-(3-oxocyclohexyl)-2-phenylacetaldehyde is O=CC(c1ccccc1)C1CCCC(=O)C1.
What is the InChIKey of 2-(3-oxocyclohexyl)-2-phenylacetaldehyde?
The InChIKey is QCFHDJDVGDKFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c15-10-14(11-5-2-1-3-6-11)12-7-4-8-13(16)9-12/h1-3,5-6,10,12,14H,4,7-9H2.
What are the key properties of 2-(3-oxocyclohexyl)-2-phenylacetaldehyde?
2-(3-oxocyclohexyl)-2-phenylacetaldehyde has a molecular weight of 216.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxocyclohexyl)-2-phenylacetaldehyde is sourced from PubChem (CID 87427545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).