1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid

C12H12O8 — CID 70614098

IUPAC1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOC(=O)C1=CC(C(=O)O)(C(=O)OC)CC(C(=O)O)=C1
InChIInChI=1S/C12H12O8/c1-19-9(15)7-3-6(8(13)14)4-12(5-7,10(16)17)11(18)20-2/h3,5H,4H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyFLPLFRCNIVWQEP-UHFFFAOYSA-N
MW284.22 g/mol
LogP-0.26
Rot. Bonds4

About 1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid

1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 70614098) has the molecular formula C12H12O8 and a molecular weight of 284.22 g/mol. Its IUPAC name is 1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID70614098
Molecular FormulaC12H12O8
Molecular Weight284.22 g/mol
Exact Mass284.05
IUPAC Name1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOC(=O)C1=CC(C(=O)O)(C(=O)OC)CC(C(=O)O)=C1
InChIInChI=1S/C12H12O8/c1-19-9(15)7-3-6(8(13)14)4-12(5-7,10(16)17)11(18)20-2/h3,5H,4H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyFLPLFRCNIVWQEP-UHFFFAOYSA-N
XLogP-0.26
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 70614098) is 1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid is COC(=O)C1=CC(C(=O)O)(C(=O)OC)CC(C(=O)O)=C1.
What is the InChIKey of 1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is FLPLFRCNIVWQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O8/c1-19-9(15)7-3-6(8(13)14)4-12(5-7,10(16)17)11(18)20-2/h3,5H,4H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 284.22 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 70614098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).