1-methylpropane-1,1,2,3-tetracarboxylic acid

C8H10O8 — CID 101279085

IUPAC1-methylpropane-1,1,2,3-tetracarboxylic acid
SMILESCC(C(=O)O)(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O8/c1-8(6(13)14,7(15)16)3(5(11)12)2-4(9)10/h3H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKeyCMISLPUNVPMSLJ-UHFFFAOYSA-N
MW234.16 g/mol
LogP-0.66
Rot. Bonds6

About 1-methylpropane-1,1,2,3-tetracarboxylic acid

1-methylpropane-1,1,2,3-tetracarboxylic acid (PubChem CID 101279085) has the molecular formula C8H10O8 and a molecular weight of 234.16 g/mol. Its IUPAC name is 1-methylpropane-1,1,2,3-tetracarboxylic acid.

Molecular Properties

Compound Name1-methylpropane-1,1,2,3-tetracarboxylic acid
PubChem CID101279085
Molecular FormulaC8H10O8
Molecular Weight234.16 g/mol
Exact Mass234.04
IUPAC Name1-methylpropane-1,1,2,3-tetracarboxylic acid
SMILESCC(C(=O)O)(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O8/c1-8(6(13)14,7(15)16)3(5(11)12)2-4(9)10/h3H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKeyCMISLPUNVPMSLJ-UHFFFAOYSA-N
XLogP-0.66
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-methylpropane-1,1,2,3-tetracarboxylic acid?
The IUPAC name of 1-methylpropane-1,1,2,3-tetracarboxylic acid (CID 101279085) is 1-methylpropane-1,1,2,3-tetracarboxylic acid.
What is the SMILES notation for 1-methylpropane-1,1,2,3-tetracarboxylic acid?
The canonical SMILES for 1-methylpropane-1,1,2,3-tetracarboxylic acid is CC(C(=O)O)(C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 1-methylpropane-1,1,2,3-tetracarboxylic acid?
The InChIKey is CMISLPUNVPMSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O8/c1-8(6(13)14,7(15)16)3(5(11)12)2-4(9)10/h3H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 1-methylpropane-1,1,2,3-tetracarboxylic acid?
1-methylpropane-1,1,2,3-tetracarboxylic acid has a molecular weight of 234.16 g/mol, XLogP of -0.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpropane-1,1,2,3-tetracarboxylic acid is sourced from PubChem (CID 101279085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).