sodium (2E,4E)-hexa-2,4-dienoate

C6H7NaO2 — CID 23665582

IUPACsodium (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)[O-].[Na+]
InChIInChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;
InChIKeyLROWVYNUWKVTCU-STWYSWDKSA-M
MW134.11 g/mol
LogP-3.13
Rot. Bonds2

About sodium (2E,4E)-hexa-2,4-dienoate

sodium (2E,4E)-hexa-2,4-dienoate (PubChem CID 23665582) has the molecular formula C6H7NaO2 and a molecular weight of 134.11 g/mol. Its IUPAC name is sodium (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Namesodium (2E,4E)-hexa-2,4-dienoate
PubChem CID23665582
Molecular FormulaC6H7NaO2
Molecular Weight134.11 g/mol
Exact Mass134.03
IUPAC Namesodium (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)[O-].[Na+]
InChIInChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;
InChIKeyLROWVYNUWKVTCU-STWYSWDKSA-M
XLogP-3.13
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.11
LogP ≤ 5-3.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Sorbic Acid
CID 643460
Potassium Sorbate
CID 23676745
Calcium sorbate
CID 6433506
2,4-Hexadienoic Acid
CID 5251
Potassium 2,4-hexadienoate
CID 23673839
Penta-2,4-dienoic acid
CID 642034
(2Z,4E)-hexa-2,4-dienoic acid
CID 1549236
Crotonate
CID 6971246
Potassium octatrienoate
CID 44241635
cis,cis-Muconate
CID 7310978
(E,E)-sorbate
CID 1549237
(2E,4Z)-2,4-Hexadienoic acid
CID 1550734

Frequently Asked Questions

What is the IUPAC name of sodium (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of sodium (2E,4E)-hexa-2,4-dienoate (CID 23665582) is sodium (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for sodium (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for sodium (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)[O-].[Na+].
What is the InChIKey of sodium (2E,4E)-hexa-2,4-dienoate?
The InChIKey is LROWVYNUWKVTCU-STWYSWDKSA-M. The full InChI is InChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;.
What are the key properties of sodium (2E,4E)-hexa-2,4-dienoate?
sodium (2E,4E)-hexa-2,4-dienoate has a molecular weight of 134.11 g/mol, XLogP of -3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 23665582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).