3,3,4-tris(carboxymethyl)hexanedioic acid

C12H16O10 — CID 57274228

IUPAC3,3,4-tris(carboxymethyl)hexanedioic acid
SMILESO=C(O)CC(CC(=O)O)C(CC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H16O10/c13-7(14)1-6(2-8(15)16)12(3-9(17)18,4-10(19)20)5-11(21)22/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyAFHPECHRVKKBHQ-UHFFFAOYSA-N
MW320.25 g/mol
LogP-0.04
Rot. Bonds11

About 3,3,4-tris(carboxymethyl)hexanedioic acid

3,3,4-tris(carboxymethyl)hexanedioic acid (PubChem CID 57274228) has the molecular formula C12H16O10 and a molecular weight of 320.25 g/mol. Its IUPAC name is 3,3,4-tris(carboxymethyl)hexanedioic acid.

Molecular Properties

Compound Name3,3,4-tris(carboxymethyl)hexanedioic acid
PubChem CID57274228
Molecular FormulaC12H16O10
Molecular Weight320.25 g/mol
Exact Mass320.07
IUPAC Name3,3,4-tris(carboxymethyl)hexanedioic acid
SMILESO=C(O)CC(CC(=O)O)C(CC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H16O10/c13-7(14)1-6(2-8(15)16)12(3-9(17)18,4-10(19)20)5-11(21)22/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyAFHPECHRVKKBHQ-UHFFFAOYSA-N
XLogP-0.04
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

sodium;4-amino-3,3-bis(carboxymethyl)hexanedioic acid;hydride
CID 173286235
3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid
CID 87274006
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron
CID 173290187
3,3-diamino-5,5-bis(carboxymethyl)-4-hydroxyheptanedioic acid
CID 19019303
2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid
CID 129081970
1-phosphanylpropane-1,2,3-tricarboxylic acid
CID 57174577
1-fluoropropane-1,2,3-tricarboxylic acid
CID 71324460
1-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 141140377
4-aminobutane-1,2,3-tricarboxylic acid
CID 88712271
(1S)-1-aminopropane-1,2,3-tricarboxylic acid
CID 20605454
4,4,4-trifluoro-3-(methoxymethyl)butanoic acid
CID 82405962

Frequently Asked Questions

What is the IUPAC name of 3,3,4-tris(carboxymethyl)hexanedioic acid?
The IUPAC name of 3,3,4-tris(carboxymethyl)hexanedioic acid (CID 57274228) is 3,3,4-tris(carboxymethyl)hexanedioic acid.
What is the SMILES notation for 3,3,4-tris(carboxymethyl)hexanedioic acid?
The canonical SMILES for 3,3,4-tris(carboxymethyl)hexanedioic acid is O=C(O)CC(CC(=O)O)C(CC(=O)O)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3,3,4-tris(carboxymethyl)hexanedioic acid?
The InChIKey is AFHPECHRVKKBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O10/c13-7(14)1-6(2-8(15)16)12(3-9(17)18,4-10(19)20)5-11(21)22/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 3,3,4-tris(carboxymethyl)hexanedioic acid?
3,3,4-tris(carboxymethyl)hexanedioic acid has a molecular weight of 320.25 g/mol, XLogP of -0.04, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-tris(carboxymethyl)hexanedioic acid is sourced from PubChem (CID 57274228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).