bis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid

C23H24O8 — CID 87583847

IUPACbis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(/C=C\C(=O)OC(=O)C1CC2C=CC1C2)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C20H20O6.C3H4O2/c21-17(25-19(23)15-9-11-1-3-13(15)7-11)5-6-18(22)26-20(24)16-10-12-2-4-14(16)8-12;1-2-3(4)5/h1-6,11-16H,7-10H2;2H,1H2,(H,4,5)/b6-5-;
InChIKeyQQMHDLOFLYJASG-YSMBQZINSA-N
MW428.44 g/mol
LogP2.36
Rot. Bonds5

About bis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid

bis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid (PubChem CID 87583847) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is bis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid.

Molecular Properties

Compound Namebis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid
PubChem CID87583847
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Namebis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(/C=C\C(=O)OC(=O)C1CC2C=CC1C2)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C20H20O6.C3H4O2/c21-17(25-19(23)15-9-11-1-3-13(15)7-11)5-6-18(22)26-20(24)16-10-12-2-4-14(16)8-12;1-2-3(4)5/h1-6,11-16H,7-10H2;2H,1H2,(H,4,5)/b6-5-;
InChIKeyQQMHDLOFLYJASG-YSMBQZINSA-N
XLogP2.36
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 54559195
bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 66985349
Bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 67376229
Bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 69005566
Bicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 69217484
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid norbornene maleic anhydride
CID 86584589
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid maleic anhydride
CID 86584591
t-Butyl acrylate maleic anhydride t-butyl 5-norbornene-2-carboxylate 2-hydroxyethyl 5-norbornene-2-carboxylate
CID 86619237
Butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione
CID 86757580
Bicyclo[2.2.1]hept-5-ene-2-methanol norbornene maleic anhydride
CID 86759190
Bicyclo[2.2.1]hept-5-ene-2-methanol bicyclo[2.2.1]hept-5-ene-2-carboxylic acid norbornene maleic anhydride
CID 86759191
5-(5-Carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid
CID 87186736

Frequently Asked Questions

What is the IUPAC name of bis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid?
The IUPAC name of bis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid (CID 87583847) is bis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid.
What is the SMILES notation for bis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid?
The canonical SMILES for bis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid is C=CC(=O)O.O=C(/C=C\C(=O)OC(=O)C1CC2C=CC1C2)OC(=O)C1CC2C=CC1C2.
What is the InChIKey of bis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid?
The InChIKey is QQMHDLOFLYJASG-YSMBQZINSA-N. The full InChI is InChI=1S/C20H20O6.C3H4O2/c21-17(25-19(23)15-9-11-1-3-13(15)7-11)5-6-18(22)26-20(24)16-10-12-2-4-14(16)8-12;1-2-3(4)5/h1-6,11-16H,7-10H2;2H,1H2,(H,4,5)/b6-5-;.
What are the key properties of bis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid?
bis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid has a molecular weight of 428.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bicyclo[2.2.1]hept-5-ene-2-carbonyl) (Z)-but-2-enedioate;prop-2-enoic acid is sourced from PubChem (CID 87583847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).