2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid

C16H20O6 — CID 91088726

IUPAC2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid
SMILESCC(C)(C)OC(=O)C1CC2C=CC1(C(=CC(=O)O)C(=O)O)C2
InChIInChI=1S/C16H20O6/c1-15(2,3)22-14(21)11-6-9-4-5-16(11,8-9)10(13(19)20)7-12(17)18/h4-5,7,9,11H,6,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPSPAOZJZCUMRCC-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.01
Rot. Bonds4

About 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid

2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid (PubChem CID 91088726) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid
PubChem CID91088726
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid
SMILESCC(C)(C)OC(=O)C1CC2C=CC1(C(=CC(=O)O)C(=O)O)C2
InChIInChI=1S/C16H20O6/c1-15(2,3)22-14(21)11-6-9-4-5-16(11,8-9)10(13(19)20)7-12(17)18/h4-5,7,9,11H,6,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPSPAOZJZCUMRCC-UHFFFAOYSA-N
XLogP2.01
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid?
The IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid (CID 91088726) is 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid.
What is the SMILES notation for 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid?
The canonical SMILES for 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid is CC(C)(C)OC(=O)C1CC2C=CC1(C(=CC(=O)O)C(=O)O)C2.
What is the InChIKey of 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid?
The InChIKey is PSPAOZJZCUMRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-15(2,3)22-14(21)11-6-9-4-5-16(11,8-9)10(13(19)20)7-12(17)18/h4-5,7,9,11H,6,8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid?
2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid has a molecular weight of 308.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid is sourced from PubChem (CID 91088726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).