(Z)-prop-1-ene-1,2,3-tricarboxylic acid

C6H6O6 — CID 643757

IUPAC(Z)-prop-1-ene-1,2,3-tricarboxylic acid
SMILESO=C(O)/C=C(/CC(=O)O)C(=O)O
InChIInChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
InChIKeyGTZCVFVGUGFEME-IWQZZHSRSA-N
MW174.11 g/mol
LogP-0.44
Rot. Bonds4

About (Z)-prop-1-ene-1,2,3-tricarboxylic acid

(Z)-prop-1-ene-1,2,3-tricarboxylic acid (PubChem CID 643757) has the molecular formula C6H6O6 and a molecular weight of 174.11 g/mol. Its IUPAC name is (Z)-prop-1-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(Z)-prop-1-ene-1,2,3-tricarboxylic acid
PubChem CID643757
Molecular FormulaC6H6O6
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Name(Z)-prop-1-ene-1,2,3-tricarboxylic acid
SMILESO=C(O)/C=C(/CC(=O)O)C(=O)O
InChIInChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
InChIKeyGTZCVFVGUGFEME-IWQZZHSRSA-N
XLogP-0.44
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trans-Aconitic acid
CID 444212
3-Methylglutaconic acid
CID 1551553
Itaconic acid
CID 811
Aconitic Acid
CID 309
Cis-2-Methylaconitate
CID 3080625
(2E)-2-Methyl-2-pentenedioic acid
CID 6368126
Aconitic anhydride
CID 65163
Z-3-Methylpent-2-en-1,5-dioic acid
CID 911525
Cyclohexa-2,5-diene-1,2-dicarboxylic acid
CID 297209
(Z)-2-methylpent-2-enedioic acid
CID 5787763
Npc283557
CID 5289496
Aconitate Ion
CID 5459816

Frequently Asked Questions

What is the IUPAC name of (Z)-prop-1-ene-1,2,3-tricarboxylic acid?
The IUPAC name of (Z)-prop-1-ene-1,2,3-tricarboxylic acid (CID 643757) is (Z)-prop-1-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for (Z)-prop-1-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for (Z)-prop-1-ene-1,2,3-tricarboxylic acid is O=C(O)/C=C(/CC(=O)O)C(=O)O.
What is the InChIKey of (Z)-prop-1-ene-1,2,3-tricarboxylic acid?
The InChIKey is GTZCVFVGUGFEME-IWQZZHSRSA-N. The full InChI is InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-.
What are the key properties of (Z)-prop-1-ene-1,2,3-tricarboxylic acid?
(Z)-prop-1-ene-1,2,3-tricarboxylic acid has a molecular weight of 174.11 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-prop-1-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 643757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).