sodium;(Z)-octadec-9-enoate;propane-1,2-diol

C21H41NaO4 — CID 175149333

IUPACsodium;(Z)-octadec-9-enoate;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H34O2.C3H8O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)2-4;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-5H,2H2,1H3;/q;;+1/p-1/b10-9-;;
InChIKeyFTSXQKNQSALFPP-XXAVUKJNSA-M
MW380.55 g/mol
LogP1.14
Rot. Bonds16

About sodium;(Z)-octadec-9-enoate;propane-1,2-diol

sodium;(Z)-octadec-9-enoate;propane-1,2-diol (PubChem CID 175149333) has the molecular formula C21H41NaO4 and a molecular weight of 380.55 g/mol. Its IUPAC name is sodium;(Z)-octadec-9-enoate;propane-1,2-diol.

Molecular Properties

Compound Namesodium;(Z)-octadec-9-enoate;propane-1,2-diol
PubChem CID175149333
Molecular FormulaC21H41NaO4
Molecular Weight380.55 g/mol
Exact Mass380.29
IUPAC Namesodium;(Z)-octadec-9-enoate;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H34O2.C3H8O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)2-4;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-5H,2H2,1H3;/q;;+1/p-1/b10-9-;;
InChIKeyFTSXQKNQSALFPP-XXAVUKJNSA-M
XLogP1.14
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol
CID 173460132
sodium;cobalt(2+);octadecanoate;octadec-9-enoate;tetradecanoate
CID 173324168
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
octadec-9-enoate;tris(propan-2-olate);titanium(4+)
CID 173481476
tris(octadec-9-enoate);thulium(3+)
CID 173065522
iron(3+);(Z)-octadec-9-enoate
CID 22297787
lithium (Z)-octadec-9-enoate
CID 23673654
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
copper bis((Z)-octadec-11-enoate)
CID 175691872

Frequently Asked Questions

What is the IUPAC name of sodium;(Z)-octadec-9-enoate;propane-1,2-diol?
The IUPAC name of sodium;(Z)-octadec-9-enoate;propane-1,2-diol (CID 175149333) is sodium;(Z)-octadec-9-enoate;propane-1,2-diol.
What is the SMILES notation for sodium;(Z)-octadec-9-enoate;propane-1,2-diol?
The canonical SMILES for sodium;(Z)-octadec-9-enoate;propane-1,2-diol is CC(O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium;(Z)-octadec-9-enoate;propane-1,2-diol?
The InChIKey is FTSXQKNQSALFPP-XXAVUKJNSA-M. The full InChI is InChI=1S/C18H34O2.C3H8O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)2-4;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-5H,2H2,1H3;/q;;+1/p-1/b10-9-;;.
What are the key properties of sodium;(Z)-octadec-9-enoate;propane-1,2-diol?
sodium;(Z)-octadec-9-enoate;propane-1,2-diol has a molecular weight of 380.55 g/mol, XLogP of 1.14, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(Z)-octadec-9-enoate;propane-1,2-diol is sourced from PubChem (CID 175149333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).