bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C20H24O8 — CID 160697339

IUPACbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CCC1C2.O=C(O)C1=C(C(=O)O)C2CCC1C2
InChIInChI=1S/C11H14O4.C9H10O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2;10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h6-7H,3-5H2,1-2H3;4-5H,1-3H2,(H,10,11)(H,12,13)
InChIKeyRQDXYDGPPDFPAS-UHFFFAOYSA-N
MW392.40 g/mol
LogP1.94
Rot. Bonds4

About bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 160697339) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID160697339
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Namebicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CCC1C2.O=C(O)C1=C(C(=O)O)C2CCC1C2
InChIInChI=1S/C11H14O4.C9H10O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2;10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h6-7H,3-5H2,1-2H3;4-5H,1-3H2,(H,10,11)(H,12,13)
InChIKeyRQDXYDGPPDFPAS-UHFFFAOYSA-N
XLogP1.94
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate
CID 98158891
3-methylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 13478997
diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 174440048
bicyclo[2.2.2]oct-2-ene-2,3-dicarboxylic acid
CID 14967332
3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 70926384
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242
tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate
CID 134941321
bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 70926071
dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate
CID 125033994
methyl (1R,2S,5R,6S)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 10856315
methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 102176632

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 160697339) is bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2CCC1C2.O=C(O)C1=C(C(=O)O)C2CCC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is RQDXYDGPPDFPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4.C9H10O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2;10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h6-7H,3-5H2,1-2H3;4-5H,1-3H2,(H,10,11)(H,12,13).
What are the key properties of bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 392.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 160697339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).