dimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate

C16H22O5 — CID 596945

IUPACdimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C(C)C(C)C1C(=O)C2(C)C
InChIInChI=1S/C16H22O5/c1-7-8(2)12-11(15(19)21-6)10(14(18)20-5)9(7)13(17)16(12,3)4/h7-9,12H,1-6H3
InChIKeyRTIGQAPIHSURPP-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.76
Rot. Bonds2

About dimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate

dimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate (PubChem CID 596945) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate
PubChem CID596945
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C(C)C(C)C1C(=O)C2(C)C
InChIInChI=1S/C16H22O5/c1-7-8(2)12-11(15(19)21-6)10(14(18)20-5)9(7)13(17)16(12,3)4/h7-9,12H,1-6H3
InChIKeyRTIGQAPIHSURPP-UHFFFAOYSA-N
XLogP1.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4aR,5S,6R,8aR)-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14037460
(5aS,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione
CID 15559334
(5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione
CID 163036501
Insuetusin A2
CID 170990598
Dimethyl 5-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate
CID 390953
[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate
CID 21672222
Dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 134878011
Dimethyl 3-methyl-4-oxospiro[4.6]undec-2-ene-2,6-dicarboxylate
CID 376189
dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate
CID 14240028
methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 10966934
methyl (4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate
CID 12135439
(5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-4H-benzo[e][2]benzofuran-1,3,5-trione
CID 71524337

Frequently Asked Questions

What is the IUPAC name of dimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate (CID 596945) is dimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2C(C)C(C)C1C(=O)C2(C)C.
What is the InChIKey of dimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate?
The InChIKey is RTIGQAPIHSURPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-7-8(2)12-11(15(19)21-6)10(14(18)20-5)9(7)13(17)16(12,3)4/h7-9,12H,1-6H3.
What are the key properties of dimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate?
dimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,5,7,8-tetramethyl-6-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 596945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).