3-methylcyclopropane-1,1,2-tricarboxylic acid

C7H8O6 — CID 23623682

IUPAC3-methylcyclopropane-1,1,2-tricarboxylic acid
SMILESCC1C(C(=O)O)C1(C(=O)O)C(=O)O
InChIInChI=1S/C7H8O6/c1-2-3(4(8)9)7(2,5(10)11)6(12)13/h2-3H,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyUHPKJNPSAVBBLM-UHFFFAOYSA-N
MW188.13 g/mol
LogP-0.51
Rot. Bonds3

About 3-methylcyclopropane-1,1,2-tricarboxylic acid

3-methylcyclopropane-1,1,2-tricarboxylic acid (PubChem CID 23623682) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is 3-methylcyclopropane-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Name3-methylcyclopropane-1,1,2-tricarboxylic acid
PubChem CID23623682
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name3-methylcyclopropane-1,1,2-tricarboxylic acid
SMILESCC1C(C(=O)O)C1(C(=O)O)C(=O)O
InChIInChI=1S/C7H8O6/c1-2-3(4(8)9)7(2,5(10)11)6(12)13/h2-3H,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyUHPKJNPSAVBBLM-UHFFFAOYSA-N
XLogP-0.51
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-methylcyclopropane-1,1,2-tricarboxylic acid?
The IUPAC name of 3-methylcyclopropane-1,1,2-tricarboxylic acid (CID 23623682) is 3-methylcyclopropane-1,1,2-tricarboxylic acid.
What is the SMILES notation for 3-methylcyclopropane-1,1,2-tricarboxylic acid?
The canonical SMILES for 3-methylcyclopropane-1,1,2-tricarboxylic acid is CC1C(C(=O)O)C1(C(=O)O)C(=O)O.
What is the InChIKey of 3-methylcyclopropane-1,1,2-tricarboxylic acid?
The InChIKey is UHPKJNPSAVBBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c1-2-3(4(8)9)7(2,5(10)11)6(12)13/h2-3H,1H3,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 3-methylcyclopropane-1,1,2-tricarboxylic acid?
3-methylcyclopropane-1,1,2-tricarboxylic acid has a molecular weight of 188.13 g/mol, XLogP of -0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclopropane-1,1,2-tricarboxylic acid is sourced from PubChem (CID 23623682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).