2-(2-oxocyclohexyl)pentanal

C11H18O2 — CID 174565613

IUPAC2-(2-oxocyclohexyl)pentanal
SMILESCCCC(C=O)C1CCCCC1=O
InChIInChI=1S/C11H18O2/c1-2-5-9(8-12)10-6-3-4-7-11(10)13/h8-10H,2-7H2,1H3
InChIKeyCAHUXYLJBIGXJE-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.36
Rot. Bonds4

About 2-(2-oxocyclohexyl)pentanal

2-(2-oxocyclohexyl)pentanal (PubChem CID 174565613) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-(2-oxocyclohexyl)pentanal.

Molecular Properties

Compound Name2-(2-oxocyclohexyl)pentanal
PubChem CID174565613
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-(2-oxocyclohexyl)pentanal
SMILESCCCC(C=O)C1CCCCC1=O
InChIInChI=1S/C11H18O2/c1-2-5-9(8-12)10-6-3-4-7-11(10)13/h8-10H,2-7H2,1H3
InChIKeyCAHUXYLJBIGXJE-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.36
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-(2-oxocyclohexyl)pentanal?
The IUPAC name of 2-(2-oxocyclohexyl)pentanal (CID 174565613) is 2-(2-oxocyclohexyl)pentanal.
What is the SMILES notation for 2-(2-oxocyclohexyl)pentanal?
The canonical SMILES for 2-(2-oxocyclohexyl)pentanal is CCCC(C=O)C1CCCCC1=O.
What is the InChIKey of 2-(2-oxocyclohexyl)pentanal?
The InChIKey is CAHUXYLJBIGXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-2-5-9(8-12)10-6-3-4-7-11(10)13/h8-10H,2-7H2,1H3.
What are the key properties of 2-(2-oxocyclohexyl)pentanal?
2-(2-oxocyclohexyl)pentanal has a molecular weight of 182.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxocyclohexyl)pentanal is sourced from PubChem (CID 174565613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).