3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde

C9H12O2 — CID 54513352

IUPAC3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde
SMILESCC1=CC(C=O)CC(C)C1=O
InChIInChI=1S/C9H12O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3,5,7-8H,4H2,1-2H3
InChIKeyYKRRIUGMYFLQPP-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.36
Rot. Bonds1

About 3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde

3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde (PubChem CID 54513352) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde
PubChem CID54513352
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde
SMILESCC1=CC(C=O)CC(C)C1=O
InChIInChI=1S/C9H12O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3,5,7-8H,4H2,1-2H3
InChIKeyYKRRIUGMYFLQPP-UHFFFAOYSA-N
XLogP1.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.36
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

Perillaldehyde
CID 16441
Perillaldehyde, (-)-
CID 2724159
Perillaldehyde, (+)-
CID 1548901
Phellandral
CID 89488
1,3-p-Menthadien-7-al
CID 526762
(4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde
CID 23625545
4-Vinyl-1-cyclohexenecarbaldehyde
CID 89714995
Phellandral, (S)-
CID 11842593
2-(4-Methylcyclohex-3-en-1-yl)prop-2-enal
CID 10080561
Phellandral, (R)-
CID 12305140
3-Methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one
CID 10354018
(S)-3-Methyl-6-((S)-6-methyl-4-oxohept-5-en-2-yl)cyclohex-2-enone
CID 91698350

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde (CID 54513352) is 3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde is CC1=CC(C=O)CC(C)C1=O.
What is the InChIKey of 3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde?
The InChIKey is YKRRIUGMYFLQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3,5,7-8H,4H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde?
3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde has a molecular weight of 152.19 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-oxocyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 54513352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).