3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate

C19H28O6 — CID 159519277

IUPAC3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(OCC)=CC1=O.CCOC1=CC(=O)CCC1
InChIInChI=1S/C11H16O4.C8H12O2/c1-3-14-8-5-6-9(10(12)7-8)11(13)15-4-2;1-2-10-8-5-3-4-7(9)6-8/h7,9H,3-6H2,1-2H3;6H,2-5H2,1H3
InChIKeyMBPHXKSHQSTPRG-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.11
Rot. Bonds6

About 3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate

3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 159519277) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID159519277
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(OCC)=CC1=O.CCOC1=CC(=O)CCC1
InChIInChI=1S/C11H16O4.C8H12O2/c1-3-14-8-5-6-9(10(12)7-8)11(13)15-4-2;1-2-10-8-5-3-4-7(9)6-8/h7,9H,3-6H2,1-2H3;6H,2-5H2,1H3
InChIKeyMBPHXKSHQSTPRG-UHFFFAOYSA-N
XLogP3.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
CID 14869881
6-(3,5-dimethoxyphenyl)-3-ethoxycyclohex-2-en-1-one
CID 102280619
ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate
CID 99120663
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 134856361
ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate
CID 50923203
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate
CID 12720638
ethyl (3R)-4-oxoazepane-3-carboxylate
CID 34178972
ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate
CID 11009955
ethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate
CID 14977335

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of 3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate (CID 159519277) is 3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for 3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1CCC(OCC)=CC1=O.CCOC1=CC(=O)CCC1.
What is the InChIKey of 3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is MBPHXKSHQSTPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4.C8H12O2/c1-3-14-8-5-6-9(10(12)7-8)11(13)15-4-2;1-2-10-8-5-3-4-7(9)6-8/h7,9H,3-6H2,1-2H3;6H,2-5H2,1H3.
What are the key properties of 3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate?
3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 159519277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).