ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol

C11H22O10 — CID 158644905

IUPACethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol
SMILESCC(O)CO.CCO.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C3H8O2.C2H6O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3(5)2-4;1-2-3/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3-5H,2H2,1H3;3H,2H2,1H3
InChIKeyIAVOEPXRRTVFBZ-UHFFFAOYSA-N
MW314.29 g/mol
LogP-1.89
Rot. Bonds6

About ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol

ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol (PubChem CID 158644905) has the molecular formula C11H22O10 and a molecular weight of 314.29 g/mol. Its IUPAC name is ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol.

Molecular Properties

Compound Nameethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol
PubChem CID158644905
Molecular FormulaC11H22O10
Molecular Weight314.29 g/mol
Exact Mass314.12
IUPAC Nameethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol
SMILESCC(O)CO.CCO.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C3H8O2.C2H6O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3(5)2-4;1-2-3/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3-5H,2H2,1H3;3H,2H2,1H3
InChIKeyIAVOEPXRRTVFBZ-UHFFFAOYSA-N
XLogP-1.89
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.29
LogP ≤ 5-1.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 159368405
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CID 173341886
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 161021171
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 174618954
2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 87104973
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173155699
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol;hydrofluoride
CID 174525270
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
potassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173088581
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 174452959
1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175908505
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(tetraethylphosphanium)
CID 146567573

Frequently Asked Questions

What is the IUPAC name of ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol?
The IUPAC name of ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol (CID 158644905) is ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol.
What is the SMILES notation for ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol?
The canonical SMILES for ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol is CC(O)CO.CCO.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol?
The InChIKey is IAVOEPXRRTVFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C3H8O2.C2H6O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-3(5)2-4;1-2-3/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3-5H,2H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol?
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol has a molecular weight of 314.29 g/mol, XLogP of -1.89, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol is sourced from PubChem (CID 158644905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).