1-(2-oxoethyl)cyclohexane-1-carbaldehyde

C9H14O2 — CID 89249551

IUPAC1-(2-oxoethyl)cyclohexane-1-carbaldehyde
SMILESO=CCC1(C=O)CCCCC1
InChIInChI=1S/C9H14O2/c10-7-6-9(8-11)4-2-1-3-5-9/h7-8H,1-6H2
InChIKeyUDBFMDSVSMSEDY-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.72
Rot. Bonds3

About 1-(2-oxoethyl)cyclohexane-1-carbaldehyde

1-(2-oxoethyl)cyclohexane-1-carbaldehyde (PubChem CID 89249551) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(2-oxoethyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-(2-oxoethyl)cyclohexane-1-carbaldehyde
PubChem CID89249551
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-(2-oxoethyl)cyclohexane-1-carbaldehyde
SMILESO=CCC1(C=O)CCCCC1
InChIInChI=1S/C9H14O2/c10-7-6-9(8-11)4-2-1-3-5-9/h7-8H,1-6H2
InChIKeyUDBFMDSVSMSEDY-UHFFFAOYSA-N
XLogP1.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.72
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 1-(2-oxoethyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 1-(2-oxoethyl)cyclohexane-1-carbaldehyde (CID 89249551) is 1-(2-oxoethyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-(2-oxoethyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-(2-oxoethyl)cyclohexane-1-carbaldehyde is O=CCC1(C=O)CCCCC1.
What is the InChIKey of 1-(2-oxoethyl)cyclohexane-1-carbaldehyde?
The InChIKey is UDBFMDSVSMSEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c10-7-6-9(8-11)4-2-1-3-5-9/h7-8H,1-6H2.
What are the key properties of 1-(2-oxoethyl)cyclohexane-1-carbaldehyde?
1-(2-oxoethyl)cyclohexane-1-carbaldehyde has a molecular weight of 154.21 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxoethyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 89249551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).