2,2-dimethylbutane-1,1,4-tricarboxylic acid

C9H14O6 — CID 86125783

IUPAC2,2-dimethylbutane-1,1,4-tricarboxylic acid
SMILESCC(C)(CCC(=O)O)C(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O6/c1-9(2,4-3-5(10)11)6(7(12)13)8(14)15/h6H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyFTVBDZROLHQEGT-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.66
Rot. Bonds6

About 2,2-dimethylbutane-1,1,4-tricarboxylic acid

2,2-dimethylbutane-1,1,4-tricarboxylic acid (PubChem CID 86125783) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2,2-dimethylbutane-1,1,4-tricarboxylic acid.

Molecular Properties

Compound Name2,2-dimethylbutane-1,1,4-tricarboxylic acid
PubChem CID86125783
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name2,2-dimethylbutane-1,1,4-tricarboxylic acid
SMILESCC(C)(CCC(=O)O)C(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O6/c1-9(2,4-3-5(10)11)6(7(12)13)8(14)15/h6H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyFTVBDZROLHQEGT-UHFFFAOYSA-N
XLogP0.66
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.66
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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Related Compounds

5-hydroxy-4,4-dimethylhexanoic acid
CID 19354060
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid
CID 88787051
5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid
CID 88786161
5-(aminomethyl)-4,4-dimethylheptanoic acid
CID 87933136
7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid
CID 23330251
4-amino-4-methylpentanoic acid
CID 158438218
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid
CID 175335034
5-methoxycarbonyl-4,4-dimethylheptanoic acid
CID 142079394
4,4,6,6,8,8-hexamethylnonanoic acid
CID 134471659

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane-1,1,4-tricarboxylic acid?
The IUPAC name of 2,2-dimethylbutane-1,1,4-tricarboxylic acid (CID 86125783) is 2,2-dimethylbutane-1,1,4-tricarboxylic acid.
What is the SMILES notation for 2,2-dimethylbutane-1,1,4-tricarboxylic acid?
The canonical SMILES for 2,2-dimethylbutane-1,1,4-tricarboxylic acid is CC(C)(CCC(=O)O)C(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-dimethylbutane-1,1,4-tricarboxylic acid?
The InChIKey is FTVBDZROLHQEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-9(2,4-3-5(10)11)6(7(12)13)8(14)15/h6H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2,2-dimethylbutane-1,1,4-tricarboxylic acid?
2,2-dimethylbutane-1,1,4-tricarboxylic acid has a molecular weight of 218.20 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane-1,1,4-tricarboxylic acid is sourced from PubChem (CID 86125783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).