1-methylpentane-1,3,3-tricarboxylic acid

C9H14O6 — CID 23423170

IUPAC1-methylpentane-1,3,3-tricarboxylic acid
SMILESCCC(CC(C)C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O6/c1-3-9(7(12)13,8(14)15)4-5(2)6(10)11/h5H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyBTLDGSNAZISUJV-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.66
Rot. Bonds6

About 1-methylpentane-1,3,3-tricarboxylic acid

1-methylpentane-1,3,3-tricarboxylic acid (PubChem CID 23423170) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 1-methylpentane-1,3,3-tricarboxylic acid.

Molecular Properties

Compound Name1-methylpentane-1,3,3-tricarboxylic acid
PubChem CID23423170
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name1-methylpentane-1,3,3-tricarboxylic acid
SMILESCCC(CC(C)C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O6/c1-3-9(7(12)13,8(14)15)4-5(2)6(10)11/h5H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyBTLDGSNAZISUJV-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

butane-1,1,1,3-tetracarboxylic acid
CID 91030692
4-(hydroxymethyl)-2,4-dimethylhexanoic acid
CID 20734605
magnesium;2,2-diethylpropanedioic acid;hydride
CID 173359738
(2R)-4-hydroxy-2,4-dimethylpentanoic acid
CID 168758888
2-amino-2,4-dimethylpentanedioic acid
CID 87224787
(2R)-4,4-difluoro-2-methylpentanoic acid
CID 156789470
4-amino-2,4-dimethylpentanoic acid
CID 20501045
2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium
CID 159438635
4-chloro-4,4-difluoro-2-methylbutanoic acid
CID 174293219
bis(2-methylbutanoic acid);nickel
CID 170549792
CID 88513173
CID 88513173
methane;(2S)-2-methylbutanoic acid
CID 159302978

Frequently Asked Questions

What is the IUPAC name of 1-methylpentane-1,3,3-tricarboxylic acid?
The IUPAC name of 1-methylpentane-1,3,3-tricarboxylic acid (CID 23423170) is 1-methylpentane-1,3,3-tricarboxylic acid.
What is the SMILES notation for 1-methylpentane-1,3,3-tricarboxylic acid?
The canonical SMILES for 1-methylpentane-1,3,3-tricarboxylic acid is CCC(CC(C)C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of 1-methylpentane-1,3,3-tricarboxylic acid?
The InChIKey is BTLDGSNAZISUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-3-9(7(12)13,8(14)15)4-5(2)6(10)11/h5H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 1-methylpentane-1,3,3-tricarboxylic acid?
1-methylpentane-1,3,3-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 1-methylpentane-1,3,3-tricarboxylic acid is sourced from PubChem (CID 23423170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).