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

C11H16O13 — CID 162128666

IUPACacetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid
SMILESCC(=O)O.O=C(O)CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C3H4O4.C2H4O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;4-2(5)1-3(6)7;1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2,(H,4,5)(H,6,7);1H3,(H,3,4)
InChIKeyZIJLEVRFEXRHIP-UHFFFAOYSA-N
MW356.24 g/mol
LogP-1.61
Rot. Bonds7

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

acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid (PubChem CID 162128666) has the molecular formula C11H16O13 and a molecular weight of 356.24 g/mol. Its IUPAC name is acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid.

Molecular Properties

Compound Nameacetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid
PubChem CID162128666
Molecular FormulaC11H16O13
Molecular Weight356.24 g/mol
Exact Mass356.06
IUPAC Nameacetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid
SMILESCC(=O)O.O=C(O)CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C3H4O4.C2H4O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;4-2(5)1-3(6)7;1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2,(H,4,5)(H,6,7);1H3,(H,3,4)
InChIKeyZIJLEVRFEXRHIP-UHFFFAOYSA-N
XLogP-1.61
TPSA244.03 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.24
LogP ≤ 5-1.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174953632
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615
CID 24997986
CID 24997986
CID 173004565
CID 173004565
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid?
The IUPAC name of acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid (CID 162128666) is acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid.
What is the SMILES notation for acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid?
The canonical SMILES for acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid is CC(=O)O.O=C(O)CC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid?
The InChIKey is ZIJLEVRFEXRHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C3H4O4.C2H4O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;4-2(5)1-3(6)7;1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2,(H,4,5)(H,6,7);1H3,(H,3,4).
What are the key properties of acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid?
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid has a molecular weight of 356.24 g/mol, XLogP of -1.61, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid is sourced from PubChem (CID 162128666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).