acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C12H17NO13 — CID 173366193

IUPACacetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(=O)O.CC(=O)O.N#CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C2HNO2.2C2H4O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2(4)5;2*1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H,4,5);2*1H3,(H,3,4)
InChIKeyFMHOUIIUTSTHAI-UHFFFAOYSA-N
MW383.26 g/mol
LogP-1.47
Rot. Bonds5

About acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 173366193) has the molecular formula C12H17NO13 and a molecular weight of 383.26 g/mol. Its IUPAC name is acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nameacetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID173366193
Molecular FormulaC12H17NO13
Molecular Weight383.26 g/mol
Exact Mass383.07
IUPAC Nameacetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(=O)O.CC(=O)O.N#CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C2HNO2.2C2H4O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2(4)5;2*1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H,4,5);2*1H3,(H,3,4)
InChIKeyFMHOUIIUTSTHAI-UHFFFAOYSA-N
XLogP-1.47
TPSA267.82 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.26
LogP ≤ 5-1.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158026503
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;λ2-plumbane
CID 173011758
acetic acid;azane;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrochloride
CID 173355303
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid
CID 162128666
2-hydroxypropane-1,2,3-tricarboxylic acid;nickel;trihydrate
CID 155387795
CID 131842539
CID 131842539
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate
CID 174885408
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;trihydrate
CID 175162796
CID 158985264
CID 158985264

Frequently Asked Questions

What is the IUPAC name of acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 173366193) is acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(=O)O.CC(=O)O.N#CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is FMHOUIIUTSTHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C2HNO2.2C2H4O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2(4)5;2*1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H,4,5);2*1H3,(H,3,4).
What are the key properties of acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 383.26 g/mol, XLogP of -1.47, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 173366193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).