ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate

C11H14O5 — CID 102370777

IUPACethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(OC(C)=O)C=CC(=O)CC1
InChIInChI=1S/C11H14O5/c1-3-15-10(14)11(16-8(2)12)6-4-9(13)5-7-11/h4,6H,3,5,7H2,1-2H3
InChIKeyMGJQMEMHNSKSDY-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.77
Rot. Bonds3

About ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate

ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 102370777) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID102370777
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Nameethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(OC(C)=O)C=CC(=O)CC1
InChIInChI=1S/C11H14O5/c1-3-15-10(14)11(16-8(2)12)6-4-9(13)5-7-11/h4,6H,3,5,7H2,1-2H3
InChIKeyMGJQMEMHNSKSDY-UHFFFAOYSA-N
XLogP0.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-propyl-3methoxycarbonyl-3,4,5,8-tetrahydro-5,8-dioxo-1H-benzo-[2,3-c]-pyran
CID 18932666
methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate
CID 23356087
5,8-Dioxo-3,3 bis (methoxycarbonyl)-5,8-dihydroisochroman
CID 57279696
Methyl 1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 141037498
Ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate
CID 174536488
methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate
CID 10588085
[(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate
CID 10977942
[(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 15747717
[(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 15747718
9-Methoxy-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 101549455

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate (CID 102370777) is ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)C1(OC(C)=O)C=CC(=O)CC1.
What is the InChIKey of ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is MGJQMEMHNSKSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-15-10(14)11(16-8(2)12)6-4-9(13)5-7-11/h4,6H,3,5,7H2,1-2H3.
What are the key properties of ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 102370777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).