carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol

C16H28O20 — CID 174644385

IUPACcarbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)O.OCC(O)C(O)C(O)CO
InChIInChI=1S/C6H8O7.C5H12O5.C4H6O5.CH2O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;6-1-3(8)5(10)4(9)2-7;5-2(4(8)9)1-3(6)7;2-1(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3-10H,1-2H2;2,5H,1H2,(H,6,7)(H,8,9);(H2,2,3,4)
InChIKeyLNCFQFIOSBKSFA-UHFFFAOYSA-N
MW540.38 g/mol
LogP-5.07
Rot. Bonds12

About carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol

carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol (PubChem CID 174644385) has the molecular formula C16H28O20 and a molecular weight of 540.38 g/mol. Its IUPAC name is carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Namecarbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol
PubChem CID174644385
Molecular FormulaC16H28O20
Molecular Weight540.38 g/mol
Exact Mass540.12
IUPAC Namecarbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)O.OCC(O)C(O)C(O)CO
InChIInChI=1S/C6H8O7.C5H12O5.C4H6O5.CH2O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;6-1-3(8)5(10)4(9)2-7;5-2(4(8)9)1-3(6)7;2-1(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3-10H,1-2H2;2,5H,1H2,(H,6,7)(H,8,9);(H2,2,3,4)
InChIKeyLNCFQFIOSBKSFA-UHFFFAOYSA-N
XLogP-5.07
TPSA385.64 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.38
LogP ≤ 5-5.07
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

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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
butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159081323
calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentahydrate
CID 175189252
calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 174903110
(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 160666361
2-hydroxy-2-[2-oxo-2-(2,3,4,5,6-pentahydroxyhexoxy)ethyl]butanedioic acid
CID 19758673
2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid
CID 88815200
2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid
CID 54495238

Frequently Asked Questions

What is the IUPAC name of carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol?
The IUPAC name of carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol (CID 174644385) is carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol.
What is the SMILES notation for carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol?
The canonical SMILES for carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)O.OCC(O)C(O)C(O)CO.
What is the InChIKey of carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol?
The InChIKey is LNCFQFIOSBKSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C5H12O5.C4H6O5.CH2O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;6-1-3(8)5(10)4(9)2-7;5-2(4(8)9)1-3(6)7;2-1(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3-10H,1-2H2;2,5H,1H2,(H,6,7)(H,8,9);(H2,2,3,4).
What are the key properties of carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol?
carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol has a molecular weight of 540.38 g/mol, XLogP of -5.07, 12 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 174644385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).