ethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid

C12H20O13 — CID 160592697

IUPACethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.CCO.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=CO
InChIInChI=1S/C6H8O7.C3H4O3.C2H6O.CH2O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(4)3(5)6;1-2-3;2-1-3/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,5,6);3H,2H2,1H3;1H,(H,2,3)
InChIKeyRDFUKXFAVSUKKP-UHFFFAOYSA-N
MW372.28 g/mol
LogP-1.89
Rot. Bonds6

About ethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid

ethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid (PubChem CID 160592697) has the molecular formula C12H20O13 and a molecular weight of 372.28 g/mol. Its IUPAC name is ethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid.

Molecular Properties

Compound Nameethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid
PubChem CID160592697
Molecular FormulaC12H20O13
Molecular Weight372.28 g/mol
Exact Mass372.09
IUPAC Nameethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.CCO.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=CO
InChIInChI=1S/C6H8O7.C3H4O3.C2H6O.CH2O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(4)3(5)6;1-2-3;2-1-3/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,5,6);3H,2H2,1H3;1H,(H,2,3)
InChIKeyRDFUKXFAVSUKKP-UHFFFAOYSA-N
XLogP-1.89
TPSA244.03 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.28
LogP ≤ 5-1.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 161021171
azane;ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173341886
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;λ2-plumbane
CID 173011758
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 159368405
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 87330059
acetic acid;azane;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrochloride
CID 173355303
ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174953632
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol
CID 158644905
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972

Frequently Asked Questions

What is the IUPAC name of ethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid?
The IUPAC name of ethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid (CID 160592697) is ethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid.
What is the SMILES notation for ethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid?
The canonical SMILES for ethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid is CC(=O)C(=O)O.CCO.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=CO.
What is the InChIKey of ethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid?
The InChIKey is RDFUKXFAVSUKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C3H4O3.C2H6O.CH2O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(4)3(5)6;1-2-3;2-1-3/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,5,6);3H,2H2,1H3;1H,(H,2,3).
What are the key properties of ethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid?
ethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid has a molecular weight of 372.28 g/mol, XLogP of -1.89, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;formic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-oxopropanoic acid is sourced from PubChem (CID 160592697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).