sodium (3E,5E)-hepta-3,5-dienoate

C7H9NaO2 — CID 102011094

IUPACsodium (3E,5E)-hepta-3,5-dienoate
SMILESC/C=C/C=C/CC(=O)[O-].[Na+]
InChIInChI=1S/C7H10O2.Na/c1-2-3-4-5-6-7(8)9;/h2-5H,6H2,1H3,(H,8,9);/q;+1/p-1/b3-2+,5-4+;
InChIKeyLOKUPLIUJFTOMQ-STWYSWDKSA-M
MW148.14 g/mol
LogP-2.74
Rot. Bonds3

About sodium (3E,5E)-hepta-3,5-dienoate

sodium (3E,5E)-hepta-3,5-dienoate (PubChem CID 102011094) has the molecular formula C7H9NaO2 and a molecular weight of 148.14 g/mol. Its IUPAC name is sodium (3E,5E)-hepta-3,5-dienoate.

Molecular Properties

Compound Namesodium (3E,5E)-hepta-3,5-dienoate
PubChem CID102011094
Molecular FormulaC7H9NaO2
Molecular Weight148.14 g/mol
Exact Mass148.05
IUPAC Namesodium (3E,5E)-hepta-3,5-dienoate
SMILESC/C=C/C=C/CC(=O)[O-].[Na+]
InChIInChI=1S/C7H10O2.Na/c1-2-3-4-5-6-7(8)9;/h2-5H,6H2,1H3,(H,8,9);/q;+1/p-1/b3-2+,5-4+;
InChIKeyLOKUPLIUJFTOMQ-STWYSWDKSA-M
XLogP-2.74
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.14
LogP ≤ 5-2.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium hexa-3,5-dienoate
CID 74086378
(3E,5Z)-tetradeca-3,5-dienoate
CID 25245804
2-ethylidenedeca-4,6,8-trienoic acid
CID 175425345
trisodium;tris((2E,4E)-hexa-2,4-dienoate)
CID 175798878
4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate
CID 18755149
potassium;disodium;tris(hexa-2,4-dienoate)
CID 160514983
(3E,5E)-N-methoxy-N-methylhepta-3,5-dienamide
CID 134939461
(E)-6-oxohept-3-enedioate
CID 22057616
dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate)
CID 157350399
cadmium(2+);bis(hexa-2,4-dienoate)
CID 159713747
copper bis((2E,4E)-hexa-2,4-dienoate)
CID 6436412
(2E,6E,8E,10E)-5-oxododeca-2,6,8,10-tetraenal
CID 164671294

Frequently Asked Questions

What is the IUPAC name of sodium (3E,5E)-hepta-3,5-dienoate?
The IUPAC name of sodium (3E,5E)-hepta-3,5-dienoate (CID 102011094) is sodium (3E,5E)-hepta-3,5-dienoate.
What is the SMILES notation for sodium (3E,5E)-hepta-3,5-dienoate?
The canonical SMILES for sodium (3E,5E)-hepta-3,5-dienoate is C/C=C/C=C/CC(=O)[O-].[Na+].
What is the InChIKey of sodium (3E,5E)-hepta-3,5-dienoate?
The InChIKey is LOKUPLIUJFTOMQ-STWYSWDKSA-M. The full InChI is InChI=1S/C7H10O2.Na/c1-2-3-4-5-6-7(8)9;/h2-5H,6H2,1H3,(H,8,9);/q;+1/p-1/b3-2+,5-4+;.
What are the key properties of sodium (3E,5E)-hepta-3,5-dienoate?
sodium (3E,5E)-hepta-3,5-dienoate has a molecular weight of 148.14 g/mol, XLogP of -2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3E,5E)-hepta-3,5-dienoate is sourced from PubChem (CID 102011094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).