2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid

C13H16O12 — CID 154020768

IUPAC2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid
SMILESCC(CC(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C(C)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H16O12/c1-11(7(18)19,3-5(14)15)13(9(22)23,10(24)25)12(2,8(20)21)4-6(16)17/h3-4H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyRZUFXZGUQSSMKI-UHFFFAOYSA-N
MW364.26 g/mol
LogP-0.73
Rot. Bonds10

About 2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid

2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid (PubChem CID 154020768) has the molecular formula C13H16O12 and a molecular weight of 364.26 g/mol. Its IUPAC name is 2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid.

Molecular Properties

Compound Name2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid
PubChem CID154020768
Molecular FormulaC13H16O12
Molecular Weight364.26 g/mol
Exact Mass364.06
IUPAC Name2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid
SMILESCC(CC(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C(C)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H16O12/c1-11(7(18)19,3-5(14)15)13(9(22)23,10(24)25)12(2,8(20)21)4-6(16)17/h3-4H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyRZUFXZGUQSSMKI-UHFFFAOYSA-N
XLogP-0.73
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.26
LogP ≤ 5-0.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 21245624
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
3,3-dimethylbutanoic acid;yttrium
CID 59798482
2,2-ditert-butylpropanedioic acid;propanedioic acid
CID 160545012
3,3-dichlorobutanoic acid
CID 56997062
(1-carboxy-2-methylpropan-2-yl)azanium
CID 59614741
CID 174276018
CID 174276018
3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
CID 169324245
3-hydroxy-3-iodobutanoic acid
CID 174497141
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
benzene;3-hydroxy-3-methylbutanoic acid
CID 67584950

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid?
The IUPAC name of 2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid (CID 154020768) is 2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid.
What is the SMILES notation for 2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid?
The canonical SMILES for 2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid is CC(CC(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C(C)(CC(=O)O)C(=O)O.
What is the InChIKey of 2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid?
The InChIKey is RZUFXZGUQSSMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O12/c1-11(7(18)19,3-5(14)15)13(9(22)23,10(24)25)12(2,8(20)21)4-6(16)17/h3-4H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid?
2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid has a molecular weight of 364.26 g/mol, XLogP of -0.73, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid is sourced from PubChem (CID 154020768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).