3-cyclohexyl-2-methyl-3-oxopropanal;ethane

C12H22O2 — CID 145129838

IUPAC3-cyclohexyl-2-methyl-3-oxopropanal;ethane
SMILESCC.CC(C=O)C(=O)C1CCCCC1
InChIInChI=1S/C10H16O2.C2H6/c1-8(7-11)10(12)9-5-3-2-4-6-9;1-2/h7-9H,2-6H2,1H3;1-2H3
InChIKeyLXZQPCLBARKLOD-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.00
Rot. Bonds3

About 3-cyclohexyl-2-methyl-3-oxopropanal;ethane

3-cyclohexyl-2-methyl-3-oxopropanal;ethane (PubChem CID 145129838) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-cyclohexyl-2-methyl-3-oxopropanal;ethane.

Molecular Properties

Compound Name3-cyclohexyl-2-methyl-3-oxopropanal;ethane
PubChem CID145129838
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-cyclohexyl-2-methyl-3-oxopropanal;ethane
SMILESCC.CC(C=O)C(=O)C1CCCCC1
InChIInChI=1S/C10H16O2.C2H6/c1-8(7-11)10(12)9-5-3-2-4-6-9;1-2/h7-9H,2-6H2,1H3;1-2H3
InChIKeyLXZQPCLBARKLOD-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2,3-dimethylbutan-1-one;ethane;ethene
CID 143362777
2-cyclohexyl-3-cyclopentyl-3-oxopropanal
CID 57088272
1,3-di(cyclobutyl)-2-methylpropane-1,3-dione
CID 165484396
acetaldehyde;1-cyclohexylethanone;ethane
CID 145408304
1-cyclopropyl-2-methylbut-3-en-1-one
CID 15467074
2,2-dichloro-1-cycloheptylethanone
CID 45081064
1-cyclohexyl-2,2-bis(sulfanyl)ethanone
CID 87477865
4-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 15053856
(2S)-2-amino-1-cyclopentyl-3-methylbutan-1-one
CID 174421994
3-amino-1-cyclopentyl-2-methylbutan-1-one
CID 116612102
(2S)-2-(tert-butylamino)-1-cyclohexylpropan-1-one
CID 138462216
molecular hydrogen;N-propan-2-ylcyclohexanecarboxamide
CID 165395427

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-methyl-3-oxopropanal;ethane?
The IUPAC name of 3-cyclohexyl-2-methyl-3-oxopropanal;ethane (CID 145129838) is 3-cyclohexyl-2-methyl-3-oxopropanal;ethane.
What is the SMILES notation for 3-cyclohexyl-2-methyl-3-oxopropanal;ethane?
The canonical SMILES for 3-cyclohexyl-2-methyl-3-oxopropanal;ethane is CC.CC(C=O)C(=O)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-methyl-3-oxopropanal;ethane?
The InChIKey is LXZQPCLBARKLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C2H6/c1-8(7-11)10(12)9-5-3-2-4-6-9;1-2/h7-9H,2-6H2,1H3;1-2H3.
What are the key properties of 3-cyclohexyl-2-methyl-3-oxopropanal;ethane?
3-cyclohexyl-2-methyl-3-oxopropanal;ethane has a molecular weight of 198.31 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-methyl-3-oxopropanal;ethane is sourced from PubChem (CID 145129838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).