2-cyclohexyl-4-oxohexanal

C12H20O2 — CID 54168363

IUPAC2-cyclohexyl-4-oxohexanal
SMILESCCC(=O)CC(C=O)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-2-12(14)8-11(9-13)10-6-4-3-5-7-10/h9-11H,2-8H2,1H3
InChIKeyOTGJUTNHYJDCJH-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.75
Rot. Bonds5

About 2-cyclohexyl-4-oxohexanal

2-cyclohexyl-4-oxohexanal (PubChem CID 54168363) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-cyclohexyl-4-oxohexanal.

Molecular Properties

Compound Name2-cyclohexyl-4-oxohexanal
PubChem CID54168363
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-cyclohexyl-4-oxohexanal
SMILESCCC(=O)CC(C=O)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-2-12(14)8-11(9-13)10-6-4-3-5-7-10/h9-11H,2-8H2,1H3
InChIKeyOTGJUTNHYJDCJH-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 88959248
3-chloro-2-cyclohexylpropanal
CID 88702401
3-bromo-2-cyclohexylpropanal
CID 174462116
N'-amino-3-cyclopentyl-4-oxobutanimidamide
CID 144957693
4-amino-2-cyclohexylbutanal
CID 134207931
4-cyclohexylhexan-3-one
CID 121006778
7-cyclopentyl-6-hydroxyheptan-3-one
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(3S)-3-cyclohexyl-3-hydroxy-2-methylpropanal
CID 87862322
1,5-dichloro-1,5-dicyclohexylpentan-3-one
CID 57145786
ethyl 5,5-dichloro-3-cyclopentylpent-4-enoate
CID 132579887
1,2,2-tricyclohexylethylcyclohexane
CID 59850833
2,3-dicyclohexylbutanedioic acid;N-ethylethanamine
CID 174659539

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-oxohexanal?
The IUPAC name of 2-cyclohexyl-4-oxohexanal (CID 54168363) is 2-cyclohexyl-4-oxohexanal.
What is the SMILES notation for 2-cyclohexyl-4-oxohexanal?
The canonical SMILES for 2-cyclohexyl-4-oxohexanal is CCC(=O)CC(C=O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-4-oxohexanal?
The InChIKey is OTGJUTNHYJDCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-12(14)8-11(9-13)10-6-4-3-5-7-10/h9-11H,2-8H2,1H3.
What are the key properties of 2-cyclohexyl-4-oxohexanal?
2-cyclohexyl-4-oxohexanal has a molecular weight of 196.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-oxohexanal is sourced from PubChem (CID 54168363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).