2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid

C20H24O4 — CID 54336929

IUPAC2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid
SMILESO=C(O)C(CC1=CC2CCC1C2)=C(CC1=CC2CCC1C2)C(=O)O
InChIInChI=1S/C20H24O4/c21-19(22)17(9-15-7-11-1-3-13(15)5-11)18(20(23)24)10-16-8-12-2-4-14(16)6-12/h7-8,11-14H,1-6,9-10H2,(H,21,22)(H,23,24)
InChIKeyTWCZDUKNCZAZQV-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.94
Rot. Bonds6

About 2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid

2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid (PubChem CID 54336929) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid
PubChem CID54336929
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid
SMILESO=C(O)C(CC1=CC2CCC1C2)=C(CC1=CC2CCC1C2)C(=O)O
InChIInChI=1S/C20H24O4/c21-19(22)17(9-15-7-11-1-3-13(15)5-11)18(20(23)24)10-16-8-12-2-4-14(16)6-12/h7-8,11-14H,1-6,9-10H2,(H,21,22)(H,23,24)
InChIKeyTWCZDUKNCZAZQV-UHFFFAOYSA-N
XLogP3.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid
CID 315174
Bicyclo(2.2.1)hept-2-ene-2-carboxylic acid
CID 281894
4,7-Methano-1H-indene-2,6-dicarboxylic acid, 3a,4,7,7a-tetrahydro-
CID 27468962
3a,4,7,7a-tetrahydro-1H-4,7-methanoindene-2,6-dicarboxylic acid
CID 296887
Tricyclo[5.2.1.02,6]dec-8-ene-4,8-dicarboxylic acid
CID 296885
Tricyclo[5.2.1.02,6]deca-3,8-diene-3,4-dicarboxylic acid
CID 18462814
(1S,4R)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid
CID 18665145
3a,4,7,7a-Tetrahydro-4,7-methanoindene-2,5-dicarboxylic Acid
CID 18683437
Bicyclo[2.2.1]hept-2-ene-2,5-dicarboxylic acid
CID 19931567
5-Methylidenebicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 20555413
2,2-Bis(2-bicyclo[2.2.1]hept-5-enylmethyl)hexanedioic acid
CID 21525878
Tricyclo[5.2.1.02,6]dec-1(9)-ene-3,9-dicarboxylic acid
CID 23318526

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid?
The IUPAC name of 2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid (CID 54336929) is 2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid.
What is the SMILES notation for 2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid?
The canonical SMILES for 2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid is O=C(O)C(CC1=CC2CCC1C2)=C(CC1=CC2CCC1C2)C(=O)O.
What is the InChIKey of 2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid?
The InChIKey is TWCZDUKNCZAZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c21-19(22)17(9-15-7-11-1-3-13(15)5-11)18(20(23)24)10-16-8-12-2-4-14(16)6-12/h7-8,11-14H,1-6,9-10H2,(H,21,22)(H,23,24).
What are the key properties of 2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid?
2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid has a molecular weight of 328.41 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-bicyclo[2.2.1]hept-2-enylmethyl)but-2-enedioic acid is sourced from PubChem (CID 54336929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).