dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate

C16H14O4 — CID 596148

IUPACdimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC1C13C=CC21C=C3
InChIInChI=1S/C16H14O4/c1-19-13(17)11-9-3-4-10(12(11)14(18)20-2)16-7-5-15(9,16)6-8-16/h3-10H,1-2H3
InChIKeyMMBDHRGWNOENQK-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.56
Rot. Bonds2

About dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate

dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate (PubChem CID 596148) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate
PubChem CID596148
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Namedimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC1C13C=CC21C=C3
InChIInChI=1S/C16H14O4/c1-19-13(17)11-9-3-4-10(12(11)14(18)20-2)16-7-5-15(9,16)6-8-16/h3-10H,1-2H3
InChIKeyMMBDHRGWNOENQK-UHFFFAOYSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 101401932
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 98556602
dimethyl (1S,4R)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11681124
dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate
CID 98398605
dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate
CID 10661068
dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 71560346
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946
dimethyl 5-hydroxy-4-oxobicyclo[3.2.2]nona-2,6,8-triene-6,7-dicarboxylate
CID 134859462
dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate
CID 101269112
3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 73035373

Frequently Asked Questions

What is the IUPAC name of dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate?
The IUPAC name of dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate (CID 596148) is dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate?
The canonical SMILES for dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2C=CC1C13C=CC21C=C3.
What is the InChIKey of dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate?
The InChIKey is MMBDHRGWNOENQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-19-13(17)11-9-3-4-10(12(11)14(18)20-2)16-7-5-15(9,16)6-8-16/h3-10H,1-2H3.
What are the key properties of dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate?
dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate has a molecular weight of 270.28 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate is sourced from PubChem (CID 596148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).