1-methyl-3-oxocyclohexane-1-carbaldehyde

C8H12O2 — CID 13394827

IUPAC1-methyl-3-oxocyclohexane-1-carbaldehyde
SMILESCC1(C=O)CCCC(=O)C1
InChIInChI=1S/C8H12O2/c1-8(6-9)4-2-3-7(10)5-8/h6H,2-5H2,1H3
InChIKeyGUSWHNLSSQAPFX-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.33
Rot. Bonds1

About 1-methyl-3-oxocyclohexane-1-carbaldehyde

1-methyl-3-oxocyclohexane-1-carbaldehyde (PubChem CID 13394827) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-methyl-3-oxocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-oxocyclohexane-1-carbaldehyde
PubChem CID13394827
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-methyl-3-oxocyclohexane-1-carbaldehyde
SMILESCC1(C=O)CCCC(=O)C1
InChIInChI=1S/C8H12O2/c1-8(6-9)4-2-3-7(10)5-8/h6H,2-5H2,1H3
InChIKeyGUSWHNLSSQAPFX-UHFFFAOYSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.33
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

(1R)-1-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11007903
(3R)-3-iodo-3-methylcyclohexan-1-one
CID 165020728
3-methyl-3-sulfanylcyclohexan-1-one
CID 86138947
3,3-dimethylcycloheptan-1-one
CID 12702041
4,4-dimethylspiro[5.5]undecane-2,10-dione
CID 10798425
(3R)-3-methyl-3-propylcyclohexan-1-one
CID 131183126
3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one
CID 11111187
3-hydroxy-3-methylcyclopentadecan-1-one
CID 11311367
methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate
CID 12576327
(3R)-3-methyl-3-phenylcyclohexan-1-one
CID 11506594
2,3,3,4,4-pentamethylspiro[4.5]decan-9-one
CID 69110976
3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one
CID 100969318

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxocyclohexane-1-carbaldehyde?
The IUPAC name of 1-methyl-3-oxocyclohexane-1-carbaldehyde (CID 13394827) is 1-methyl-3-oxocyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-methyl-3-oxocyclohexane-1-carbaldehyde?
The canonical SMILES for 1-methyl-3-oxocyclohexane-1-carbaldehyde is CC1(C=O)CCCC(=O)C1.
What is the InChIKey of 1-methyl-3-oxocyclohexane-1-carbaldehyde?
The InChIKey is GUSWHNLSSQAPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-8(6-9)4-2-3-7(10)5-8/h6H,2-5H2,1H3.
What are the key properties of 1-methyl-3-oxocyclohexane-1-carbaldehyde?
1-methyl-3-oxocyclohexane-1-carbaldehyde has a molecular weight of 140.18 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxocyclohexane-1-carbaldehyde is sourced from PubChem (CID 13394827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).