3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid

C28H28O8 — CID 58500776

IUPAC3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
SMILESCc1ccc(COC(=O)C2C3C=CC(C2C(=O)O)C(C(=O)OCc2ccc(C)cc2)C3C(=O)O)cc1
InChIInChI=1S/C28H28O8/c1-15-3-7-17(8-4-15)13-35-27(33)23-19-11-12-20(21(23)25(29)30)24(22(19)26(31)32)28(34)36-14-18-9-5-16(2)6-10-18/h3-12,19-24H,13-14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyHYLXWAJWJLPLIL-UHFFFAOYSA-N
MW492.52 g/mol
LogP3.54
Rot. Bonds8

About 3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid

3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid (PubChem CID 58500776) has the molecular formula C28H28O8 and a molecular weight of 492.52 g/mol. Its IUPAC name is 3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
PubChem CID58500776
Molecular FormulaC28H28O8
Molecular Weight492.52 g/mol
Exact Mass492.18
IUPAC Name3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
SMILESCc1ccc(COC(=O)C2C3C=CC(C2C(=O)O)C(C(=O)OCc2ccc(C)cc2)C3C(=O)O)cc1
InChIInChI=1S/C28H28O8/c1-15-3-7-17(8-4-15)13-35-27(33)23-19-11-12-20(21(23)25(29)30)24(22(19)26(31)32)28(34)36-14-18-9-5-16(2)6-10-18/h3-12,19-24H,13-14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyHYLXWAJWJLPLIL-UHFFFAOYSA-N
XLogP3.54
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The IUPAC name of 3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid (CID 58500776) is 3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid.
What is the SMILES notation for 3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The canonical SMILES for 3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid is Cc1ccc(COC(=O)C2C3C=CC(C2C(=O)O)C(C(=O)OCc2ccc(C)cc2)C3C(=O)O)cc1.
What is the InChIKey of 3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The InChIKey is HYLXWAJWJLPLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O8/c1-15-3-7-17(8-4-15)13-35-27(33)23-19-11-12-20(21(23)25(29)30)24(22(19)26(31)32)28(34)36-14-18-9-5-16(2)6-10-18/h3-12,19-24H,13-14H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid has a molecular weight of 492.52 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid is sourced from PubChem (CID 58500776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).