3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde

C8H10O2 — CID 59746098

IUPAC3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde
SMILESCC1=CC(=O)CC(C=O)C1
InChIInChI=1S/C8H10O2/c1-6-2-7(5-9)4-8(10)3-6/h3,5,7H,2,4H2,1H3
InChIKeyJOFMACNZEUMNLH-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.11
Rot. Bonds1

About 3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde

3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde (PubChem CID 59746098) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde
PubChem CID59746098
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde
SMILESCC1=CC(=O)CC(C=O)C1
InChIInChI=1S/C8H10O2/c1-6-2-7(5-9)4-8(10)3-6/h3,5,7H,2,4H2,1H3
InChIKeyJOFMACNZEUMNLH-UHFFFAOYSA-N
XLogP1.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.11
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

3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid
CID 13053305
(1R,5R)-3,5-dimethylcyclohex-3-ene-1-carbaldehyde
CID 76969259
3,5-dimethylcyclohept-2-en-1-one
CID 170694473
5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one
CID 153289170
3,5-dimethylcyclohex-2-en-1-one;ethane;pentane
CID 144844935
(4S)-3,4-dimethylcyclopent-2-en-1-one
CID 86310528
[(1S)-2-methyl-4-oxocyclopent-2-en-1-yl] formate
CID 130727881
3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one
CID 165355625
3-methylcyclopent-2-en-1-one
CID 162114643
(5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one
CID 139074788
5-ethyl-2,3-dihydro-1H-indene-2-carbaldehyde
CID 86227264
3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one
CID 14576584

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde (CID 59746098) is 3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde is CC1=CC(=O)CC(C=O)C1.
What is the InChIKey of 3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde?
The InChIKey is JOFMACNZEUMNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-6-2-7(5-9)4-8(10)3-6/h3,5,7H,2,4H2,1H3.
What are the key properties of 3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde?
3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde has a molecular weight of 138.17 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 59746098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).