butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C14H24O14 — CID 159081323

IUPACbutane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.OCCCCO
InChIInChI=1S/C6H8O7.C4H6O5.C4H10O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7;5-3-1-2-4-6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9);5-6H,1-4H2
InChIKeyKAWXEZGFQHRCRM-UHFFFAOYSA-N
MW416.33 g/mol
LogP-2.59
Rot. Bonds11

About butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 159081323) has the molecular formula C14H24O14 and a molecular weight of 416.33 g/mol. Its IUPAC name is butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namebutane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID159081323
Molecular FormulaC14H24O14
Molecular Weight416.33 g/mol
Exact Mass416.12
IUPAC Namebutane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.OCCCCO
InChIInChI=1S/C6H8O7.C4H6O5.C4H10O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7;5-3-1-2-4-6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9);5-6H,1-4H2
InChIKeyKAWXEZGFQHRCRM-UHFFFAOYSA-N
XLogP-2.59
TPSA267.42 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.33
LogP ≤ 5-2.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-1,2,3-Propanetricarboxylic acid calcium salt hydroxybutanedioic acid calcium salt
CID 156595519
2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrochloride
CID 88754608
2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;zinc
CID 173117475
sodium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173220452
potassium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174781455
calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate
CID 175189252
carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 174644385
calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 174903110
boric acid;bis(2-hydroxybutanedioic acid)
CID 175869930
azane;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173214936
hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 87105289
sodium;ethane-1,2-diol;2-hydroxybutanedioic acid;hydroxide
CID 173385796

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 159081323) is butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.OCCCCO.
What is the InChIKey of butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is KAWXEZGFQHRCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C4H6O5.C4H10O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7;5-3-1-2-4-6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9);5-6H,1-4H2.
What are the key properties of butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 416.33 g/mol, XLogP of -2.59, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 159081323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).