2-(3-oxocyclohexyl)benzaldehyde

C13H14O2 — CID 115022556

IUPAC2-(3-oxocyclohexyl)benzaldehyde
SMILESO=Cc1ccccc1C1CCCC(=O)C1
InChIInChI=1S/C13H14O2/c14-9-11-4-1-2-7-13(11)10-5-3-6-12(15)8-10/h1-2,4,7,9-10H,3,5-6,8H2
InChIKeyRVTOYXUBJFSTIE-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.73
Rot. Bonds2

About 2-(3-oxocyclohexyl)benzaldehyde

2-(3-oxocyclohexyl)benzaldehyde (PubChem CID 115022556) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-(3-oxocyclohexyl)benzaldehyde.

Molecular Properties

Compound Name2-(3-oxocyclohexyl)benzaldehyde
PubChem CID115022556
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name2-(3-oxocyclohexyl)benzaldehyde
SMILESO=Cc1ccccc1C1CCCC(=O)C1
InChIInChI=1S/C13H14O2/c14-9-11-4-1-2-7-13(11)10-5-3-6-12(15)8-10/h1-2,4,7,9-10H,3,5-6,8H2
InChIKeyRVTOYXUBJFSTIE-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
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)benzaldehyde?
The IUPAC name of 2-(3-oxocyclohexyl)benzaldehyde (CID 115022556) is 2-(3-oxocyclohexyl)benzaldehyde.
What is the SMILES notation for 2-(3-oxocyclohexyl)benzaldehyde?
The canonical SMILES for 2-(3-oxocyclohexyl)benzaldehyde is O=Cc1ccccc1C1CCCC(=O)C1.
What is the InChIKey of 2-(3-oxocyclohexyl)benzaldehyde?
The InChIKey is RVTOYXUBJFSTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c14-9-11-4-1-2-7-13(11)10-5-3-6-12(15)8-10/h1-2,4,7,9-10H,3,5-6,8H2.
What are the key properties of 2-(3-oxocyclohexyl)benzaldehyde?
2-(3-oxocyclohexyl)benzaldehyde has a molecular weight of 202.25 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxocyclohexyl)benzaldehyde is sourced from PubChem (CID 115022556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).