(1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde

C11H16O3 — CID 129409580

IUPAC(1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde
SMILESCCOC1=CC(=O)[C@@H](C=O)C(C)(C)C1
InChIInChI=1S/C11H16O3/c1-4-14-8-5-10(13)9(7-12)11(2,3)6-8/h5,7,9H,4,6H2,1-3H3/t9-/m1/s1
InChIKeyOWCLEDOVBOCNNJ-SECBINFHSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds3

About (1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde

(1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde (PubChem CID 129409580) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde
PubChem CID129409580
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde
SMILESCCOC1=CC(=O)[C@@H](C=O)C(C)(C)C1
InChIInChI=1S/C11H16O3/c1-4-14-8-5-10(13)9(7-12)11(2,3)6-8/h5,7,9H,4,6H2,1-3H3/t9-/m1/s1
InChIKeyOWCLEDOVBOCNNJ-SECBINFHSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal
CID 11745566
6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one
CID 11810387
3-ethoxy-5,6-dimethylcyclohex-2-en-1-one
CID 11095025
(6R)-3-ethoxy-6-propan-2-ylcyclohex-2-en-1-one
CID 93485985
(4aS,8aS)-3-ethoxy-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-one
CID 97303660
ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate
CID 178148650
5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 24776848
3-ethoxy-2H-furan-5-one
CID 10866347
(5R)-5-diphenylphosphoryl-1-ethoxy-6,6-dimethylcycloheptene
CID 102091488
tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide
CID 10861081
methyl (2S)-4-ethoxy-2-ethyl-6-oxo-3H-pyran-2-carboxylate
CID 102462432
6-(3,5-dimethoxyphenyl)-3-ethoxycyclohex-2-en-1-one
CID 102280619

Frequently Asked Questions

What is the IUPAC name of (1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde (CID 129409580) is (1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde is CCOC1=CC(=O)[C@@H](C=O)C(C)(C)C1.
What is the InChIKey of (1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde?
The InChIKey is OWCLEDOVBOCNNJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-14-8-5-10(13)9(7-12)11(2,3)6-8/h5,7,9H,4,6H2,1-3H3/t9-/m1/s1.
What are the key properties of (1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde?
(1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde has a molecular weight of 196.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 129409580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).