3,4-bis(methoxycarbonyl)benzoic acid

C11H10O6 — CID 610016

IUPAC3,4-bis(methoxycarbonyl)benzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1C(=O)OC
InChIInChI=1S/C11H10O6/c1-16-10(14)7-4-3-6(9(12)13)5-8(7)11(15)17-2/h3-5H,1-2H3,(H,12,13)
InChIKeyKUQGJFOIULVBKJ-UHFFFAOYSA-N
MW238.19 g/mol
LogP0.96
Rot. Bonds3

About 3,4-bis(methoxycarbonyl)benzoic acid

3,4-bis(methoxycarbonyl)benzoic acid (PubChem CID 610016) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 3,4-bis(methoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3,4-bis(methoxycarbonyl)benzoic acid
PubChem CID610016
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name3,4-bis(methoxycarbonyl)benzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1C(=O)OC
InChIInChI=1S/C11H10O6/c1-16-10(14)7-4-3-6(9(12)13)5-8(7)11(15)17-2/h3-5H,1-2H3,(H,12,13)
InChIKeyKUQGJFOIULVBKJ-UHFFFAOYSA-N
XLogP0.96
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methoxycarbonyl)benzoic acid?
The IUPAC name of 3,4-bis(methoxycarbonyl)benzoic acid (CID 610016) is 3,4-bis(methoxycarbonyl)benzoic acid.
What is the SMILES notation for 3,4-bis(methoxycarbonyl)benzoic acid?
The canonical SMILES for 3,4-bis(methoxycarbonyl)benzoic acid is COC(=O)c1ccc(C(=O)O)cc1C(=O)OC.
What is the InChIKey of 3,4-bis(methoxycarbonyl)benzoic acid?
The InChIKey is KUQGJFOIULVBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c1-16-10(14)7-4-3-6(9(12)13)5-8(7)11(15)17-2/h3-5H,1-2H3,(H,12,13).
What are the key properties of 3,4-bis(methoxycarbonyl)benzoic acid?
3,4-bis(methoxycarbonyl)benzoic acid has a molecular weight of 238.19 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methoxycarbonyl)benzoic acid is sourced from PubChem (CID 610016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).