ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate

C14H18O4 — CID 134986613

IUPACethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCCOC(=O)C1=CC2C(=O)CC1(C)C(=O)C2(C)C
InChIInChI=1S/C14H18O4/c1-5-18-11(16)9-6-8-10(15)7-14(9,4)12(17)13(8,2)3/h6,8H,5,7H2,1-4H3
InChIKeyDQBFWBGYSUUUDK-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.68
Rot. Bonds2

About ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate

ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate (PubChem CID 134986613) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate
PubChem CID134986613
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCCOC(=O)C1=CC2C(=O)CC1(C)C(=O)C2(C)C
InChIInChI=1S/C14H18O4/c1-5-18-11(16)9-6-8-10(15)7-14(9,4)12(17)13(8,2)3/h6,8H,5,7H2,1-4H3
InChIKeyDQBFWBGYSUUUDK-UHFFFAOYSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

[(1S,2R,4aS,8aS)-1,4a,5-trimethyl-7-oxo-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]methyl acetate
CID 46216680
Boesenmaxane B
CID 164615574
7-Oxo-16-hydroxy-ent-clerod-3-en-15-oic acid methyl ester-18,-19-olide
CID 11660862
Chapecoderin A
CID 10246301
[2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate
CID 86302557
(6aR,7R,8S,10aS)-7,8-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
CID 21632613
Ythvcrznsxhbak-uhfffaoysa-
CID 44631570
(6aR,7R,8S,10aS)-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
CID 101666156
Wallichilide
CID 10873344
(6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione
CID 44575288
4-[2-[(1S,2R,4aS,8aS)-2-(methoxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 49798342
[(1S,2R,4aS,8aS)-1,4a,5-trimethyl-7-oxo-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]methyl 2,2-dimethylpropanoate
CID 49798368

Frequently Asked Questions

What is the IUPAC name of ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The IUPAC name of ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate (CID 134986613) is ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate.
What is the SMILES notation for ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The canonical SMILES for ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate is CCOC(=O)C1=CC2C(=O)CC1(C)C(=O)C2(C)C.
What is the InChIKey of ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The InChIKey is DQBFWBGYSUUUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-18-11(16)9-6-8-10(15)7-14(9,4)12(17)13(8,2)3/h6,8H,5,7H2,1-4H3.
What are the key properties of ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5,5-trimethyl-6,8-dioxobicyclo[2.2.2]oct-2-ene-2-carboxylate is sourced from PubChem (CID 134986613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).