3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione

C10H14O3 — CID 54369437

IUPAC3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione
SMILESCCOC1=CC(C)(C)CC(=O)C1=O
InChIInChI=1S/C10H14O3/c1-4-13-8-6-10(2,3)5-7(11)9(8)12/h6H,4-5H2,1-3H3
InChIKeyUSCMGLTXSZTKQG-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds2

About 3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione

3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione (PubChem CID 54369437) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione
PubChem CID54369437
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione
SMILESCCOC1=CC(C)(C)CC(=O)C1=O
InChIInChI=1S/C10H14O3/c1-4-13-8-6-10(2,3)5-7(11)9(8)12/h6H,4-5H2,1-3H3
InChIKeyUSCMGLTXSZTKQG-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-6-hydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
CID 12927625
2-iodo-4,4-dimethylcyclopent-2-en-1-one
CID 22002644
3-ethoxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 59913073
(2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one
CID 138961452
5,8-diethoxy-3,3-dimethyl-2H-cyclopenta[a]naphthalen-1-one
CID 13184849
2-(diethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320326
(3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal
CID 10607862
2-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320432
1-(4-ethoxyphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 5267575
2-methoxy-4,4,6,6-tetramethylcyclohex-2-en-1-one
CID 23264733
(1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde
CID 129409580
2-ethoxy-3a,4,5,6-tetrahydroinden-1-one
CID 71379044

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione (CID 54369437) is 3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione is CCOC1=CC(C)(C)CC(=O)C1=O.
What is the InChIKey of 3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione?
The InChIKey is USCMGLTXSZTKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-13-8-6-10(2,3)5-7(11)9(8)12/h6H,4-5H2,1-3H3.
What are the key properties of 3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione?
3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione has a molecular weight of 182.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione is sourced from PubChem (CID 54369437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).