carboxy (2E,4E)-hexa-2,4-dienoate;cerium

C7H8CeO4 — CID 175593072

IUPACcarboxy (2E,4E)-hexa-2,4-dienoate;cerium
SMILESC/C=C/C=C/C(=O)OC(=O)O.[Ce]
InChIInChI=1S/C7H8O4.Ce/c1-2-3-4-5-6(8)11-7(9)10;/h2-5H,1H3,(H,9,10);/b3-2+,5-4+;
InChIKeyRRZMSRVSWJTJIW-STWYSWDKSA-N
MW296.25 g/mol
LogP1.34
Rot. Bonds2

About carboxy (2E,4E)-hexa-2,4-dienoate;cerium

carboxy (2E,4E)-hexa-2,4-dienoate;cerium (PubChem CID 175593072) has the molecular formula C7H8CeO4 and a molecular weight of 296.25 g/mol. Its IUPAC name is carboxy (2E,4E)-hexa-2,4-dienoate;cerium.

Molecular Properties

Compound Namecarboxy (2E,4E)-hexa-2,4-dienoate;cerium
PubChem CID175593072
Molecular FormulaC7H8CeO4
Molecular Weight296.25 g/mol
Exact Mass295.95
IUPAC Namecarboxy (2E,4E)-hexa-2,4-dienoate;cerium
SMILESC/C=C/C=C/C(=O)OC(=O)O.[Ce]
InChIInChI=1S/C7H8O4.Ce/c1-2-3-4-5-6(8)11-7(9)10;/h2-5H,1H3,(H,9,10);/b3-2+,5-4+;
InChIKeyRRZMSRVSWJTJIW-STWYSWDKSA-N
XLogP1.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-6-carboxyoxy-6-oxohexa-2,4-dienoic acid
CID 174713356
potassium;sodium;[(2E,4E)-hexa-2,4-dienoyl] (2E,4E)-hexa-2,4-dieneperoxoate;hydride
CID 173044969
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
potassium;(2E,4E)-hexa-2,4-dieneperoxoic acid;hydride
CID 174428854
2-hexa-2,4-dienoyloxyacetic acid
CID 90794032
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
hexa-2,4-dienoic acid;sulfane
CID 173071228
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543

Frequently Asked Questions

What is the IUPAC name of carboxy (2E,4E)-hexa-2,4-dienoate;cerium?
The IUPAC name of carboxy (2E,4E)-hexa-2,4-dienoate;cerium (CID 175593072) is carboxy (2E,4E)-hexa-2,4-dienoate;cerium.
What is the SMILES notation for carboxy (2E,4E)-hexa-2,4-dienoate;cerium?
The canonical SMILES for carboxy (2E,4E)-hexa-2,4-dienoate;cerium is C/C=C/C=C/C(=O)OC(=O)O.[Ce].
What is the InChIKey of carboxy (2E,4E)-hexa-2,4-dienoate;cerium?
The InChIKey is RRZMSRVSWJTJIW-STWYSWDKSA-N. The full InChI is InChI=1S/C7H8O4.Ce/c1-2-3-4-5-6(8)11-7(9)10;/h2-5H,1H3,(H,9,10);/b3-2+,5-4+;.
What are the key properties of carboxy (2E,4E)-hexa-2,4-dienoate;cerium?
carboxy (2E,4E)-hexa-2,4-dienoate;cerium has a molecular weight of 296.25 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy (2E,4E)-hexa-2,4-dienoate;cerium is sourced from PubChem (CID 175593072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).