1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid

C20H24O16 — CID 161314023

IUPAC1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid
SMILESCC1(C(=O)O)C(C(=O)O)C(C(=O)O)C1(C)C(=O)O.CC1(C(=O)O)C(C(=O)O)C(C(=O)O)C1(C)C(=O)O
InChIInChI=1S/2C10H12O8/c2*1-9(7(15)16)3(5(11)12)4(6(13)14)10(9,2)8(17)18/h2*3-4H,1-2H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyVJGLXHPXZQBUPS-UHFFFAOYSA-N
MW520.40 g/mol
LogP-0.83
Rot. Bonds8

About 1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid

1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid (PubChem CID 161314023) has the molecular formula C20H24O16 and a molecular weight of 520.40 g/mol. Its IUPAC name is 1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid
PubChem CID161314023
Molecular FormulaC20H24O16
Molecular Weight520.40 g/mol
Exact Mass520.11
IUPAC Name1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid
SMILESCC1(C(=O)O)C(C(=O)O)C(C(=O)O)C1(C)C(=O)O.CC1(C(=O)O)C(C(=O)O)C(C(=O)O)C1(C)C(=O)O
InChIInChI=1S/2C10H12O8/c2*1-9(7(15)16)3(5(11)12)4(6(13)14)10(9,2)8(17)18/h2*3-4H,1-2H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyVJGLXHPXZQBUPS-UHFFFAOYSA-N
XLogP-0.83
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 5-0.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid (CID 161314023) is 1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid is CC1(C(=O)O)C(C(=O)O)C(C(=O)O)C1(C)C(=O)O.CC1(C(=O)O)C(C(=O)O)C(C(=O)O)C1(C)C(=O)O.
What is the InChIKey of 1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid?
The InChIKey is VJGLXHPXZQBUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O8/c2*1-9(7(15)16)3(5(11)12)4(6(13)14)10(9,2)8(17)18/h2*3-4H,1-2H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid?
1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid has a molecular weight of 520.40 g/mol, XLogP of -0.83, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 161314023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).