sodium nona-6,8-dienoate

C9H13NaO2 — CID 161139818

IUPACsodium nona-6,8-dienoate
SMILESC=CC=CCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C9H14O2.Na/c1-2-3-4-5-6-7-8-9(10)11;/h2-4H,1,5-8H2,(H,10,11);/q;+1/p-1
InChIKeyUNHBGIJZARJUMV-UHFFFAOYSA-M
MW176.19 g/mol
LogP-1.96
Rot. Bonds6

About sodium nona-6,8-dienoate

sodium nona-6,8-dienoate (PubChem CID 161139818) has the molecular formula C9H13NaO2 and a molecular weight of 176.19 g/mol. Its IUPAC name is sodium nona-6,8-dienoate.

Molecular Properties

Compound Namesodium nona-6,8-dienoate
PubChem CID161139818
Molecular FormulaC9H13NaO2
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Namesodium nona-6,8-dienoate
SMILESC=CC=CCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C9H14O2.Na/c1-2-3-4-5-6-7-8-9(10)11;/h2-4H,1,5-8H2,(H,10,11);/q;+1/p-1
InChIKeyUNHBGIJZARJUMV-UHFFFAOYSA-M
XLogP-1.96
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 5460991
(6E,8E)-10-hydroxy-9-oxido-10-oxodeca-6,8-dienoate
CID 54707971
potassium (10E,12E)-octadeca-10,12-dienoate
CID 101366415
(9Z,11E,13Z)-octadeca-9,11,13-trienoate
CID 25244650
cobalt;undec-10-enoate
CID 160733678
(E)-oct-2-enedioate
CID 22622865
iron(2+);bis(undec-10-enoate)
CID 89315244
calcium undec-10-enoate
CID 23617473
lithium dec-9-enoate
CID 23716774
(5E)-octa-5,7-dienamide
CID 15011834
(11Z)-tetradeca-11,13-dien-4-one
CID 141483115
sodium hexa-3,5-dienoate
CID 74086378

Frequently Asked Questions

What is the IUPAC name of sodium nona-6,8-dienoate?
The IUPAC name of sodium nona-6,8-dienoate (CID 161139818) is sodium nona-6,8-dienoate.
What is the SMILES notation for sodium nona-6,8-dienoate?
The canonical SMILES for sodium nona-6,8-dienoate is C=CC=CCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium nona-6,8-dienoate?
The InChIKey is UNHBGIJZARJUMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14O2.Na/c1-2-3-4-5-6-7-8-9(10)11;/h2-4H,1,5-8H2,(H,10,11);/q;+1/p-1.
What are the key properties of sodium nona-6,8-dienoate?
sodium nona-6,8-dienoate has a molecular weight of 176.19 g/mol, XLogP of -1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium nona-6,8-dienoate is sourced from PubChem (CID 161139818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).