hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid

C12H14O8 — CID 88845188

IUPAChexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid
SMILESCC=CC=CC(=O)O.O=C(O)C=C(CC(=O)O)C(=O)O
InChIInChI=1S/C6H6O6.C6H8O2/c7-4(8)1-3(6(11)12)2-5(9)10;1-2-3-4-5-6(7)8/h1H,2H2,(H,7,8)(H,9,10)(H,11,12);2-5H,1H3,(H,7,8)
InChIKeyNISMSMPFVXNDLA-UHFFFAOYSA-N
MW286.24 g/mol
LogP0.76
Rot. Bonds6

About hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid

hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid (PubChem CID 88845188) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namehexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid
PubChem CID88845188
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Namehexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid
SMILESCC=CC=CC(=O)O.O=C(O)C=C(CC(=O)O)C(=O)O
InChIInChI=1S/C6H6O6.C6H8O2/c7-4(8)1-3(6(11)12)2-5(9)10;1-2-3-4-5-6(7)8/h1H,2H2,(H,7,8)(H,9,10)(H,11,12);2-5H,1H3,(H,7,8)
InChIKeyNISMSMPFVXNDLA-UHFFFAOYSA-N
XLogP0.76
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
pent-2-enedioic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175202783
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
hexa-2,4-dienoic acid;sulfane
CID 173071228
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid
CID 174871990
(2E)-2-[(E)-but-2-enylidene]butanedioic acid
CID 87666227
calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride
CID 173392537
calcium;hexa-2,4-dienoic acid;hydride
CID 172999135
strontium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173012904

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid?
The IUPAC name of hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid (CID 88845188) is hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid is CC=CC=CC(=O)O.O=C(O)C=C(CC(=O)O)C(=O)O.
What is the InChIKey of hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid?
The InChIKey is NISMSMPFVXNDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6.C6H8O2/c7-4(8)1-3(6(11)12)2-5(9)10;1-2-3-4-5-6(7)8/h1H,2H2,(H,7,8)(H,9,10)(H,11,12);2-5H,1H3,(H,7,8).
What are the key properties of hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid?
hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid has a molecular weight of 286.24 g/mol, XLogP of 0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 88845188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).