ethene-1,1,2-tricarboxylic acid;prop-2-enoic acid

C8H8O8 — CID 162088172

IUPACethene-1,1,2-tricarboxylic acid;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(O)C=C(C(=O)O)C(=O)O
InChIInChI=1S/C5H4O6.C3H4O2/c6-3(7)1-2(4(8)9)5(10)11;1-2-3(4)5/h1H,(H,6,7)(H,8,9)(H,10,11);2H,1H2,(H,4,5)
InChIKeyZDGALCCTODDEAZ-UHFFFAOYSA-N
MW232.14 g/mol
LogP-0.58
Rot. Bonds4

About ethene-1,1,2-tricarboxylic acid;prop-2-enoic acid

ethene-1,1,2-tricarboxylic acid;prop-2-enoic acid (PubChem CID 162088172) has the molecular formula C8H8O8 and a molecular weight of 232.14 g/mol. Its IUPAC name is ethene-1,1,2-tricarboxylic acid;prop-2-enoic acid.

Molecular Properties

Compound Nameethene-1,1,2-tricarboxylic acid;prop-2-enoic acid
PubChem CID162088172
Molecular FormulaC8H8O8
Molecular Weight232.14 g/mol
Exact Mass232.02
IUPAC Nameethene-1,1,2-tricarboxylic acid;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(O)C=C(C(=O)O)C(=O)O
InChIInChI=1S/C5H4O6.C3H4O2/c6-3(7)1-2(4(8)9)5(10)11;1-2-3(4)5/h1H,(H,6,7)(H,8,9)(H,10,11);2H,1H2,(H,4,5)
InChIKeyZDGALCCTODDEAZ-UHFFFAOYSA-N
XLogP-0.58
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene-1,1,2-tricarboxylic acid;prop-2-enoic acid?
The IUPAC name of ethene-1,1,2-tricarboxylic acid;prop-2-enoic acid (CID 162088172) is ethene-1,1,2-tricarboxylic acid;prop-2-enoic acid.
What is the SMILES notation for ethene-1,1,2-tricarboxylic acid;prop-2-enoic acid?
The canonical SMILES for ethene-1,1,2-tricarboxylic acid;prop-2-enoic acid is C=CC(=O)O.O=C(O)C=C(C(=O)O)C(=O)O.
What is the InChIKey of ethene-1,1,2-tricarboxylic acid;prop-2-enoic acid?
The InChIKey is ZDGALCCTODDEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O6.C3H4O2/c6-3(7)1-2(4(8)9)5(10)11;1-2-3(4)5/h1H,(H,6,7)(H,8,9)(H,10,11);2H,1H2,(H,4,5).
What are the key properties of ethene-1,1,2-tricarboxylic acid;prop-2-enoic acid?
ethene-1,1,2-tricarboxylic acid;prop-2-enoic acid has a molecular weight of 232.14 g/mol, XLogP of -0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene-1,1,2-tricarboxylic acid;prop-2-enoic acid is sourced from PubChem (CID 162088172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).