sodium (Z)-octadec-9-enoate

C18H33NaO2 — CID 23665730

IUPACsodium (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-;
InChIKeyBCKXLBQYZLBQEK-KVVVOXFISA-M
MW304.45 g/mol
LogP1.78
Rot. Bonds15

About sodium (Z)-octadec-9-enoate

sodium (Z)-octadec-9-enoate (PubChem CID 23665730) has the molecular formula C18H33NaO2 and a molecular weight of 304.45 g/mol. Its IUPAC name is sodium (Z)-octadec-9-enoate.

Molecular Properties

Compound Namesodium (Z)-octadec-9-enoate
PubChem CID23665730
Molecular FormulaC18H33NaO2
Molecular Weight304.45 g/mol
Exact Mass304.24
IUPAC Namesodium (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-;
InChIKeyBCKXLBQYZLBQEK-KVVVOXFISA-M
XLogP1.78
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-octadec-9-enoate?
The IUPAC name of sodium (Z)-octadec-9-enoate (CID 23665730) is sodium (Z)-octadec-9-enoate.
What is the SMILES notation for sodium (Z)-octadec-9-enoate?
The canonical SMILES for sodium (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-octadec-9-enoate?
The InChIKey is BCKXLBQYZLBQEK-KVVVOXFISA-M. The full InChI is InChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-;.
What are the key properties of sodium (Z)-octadec-9-enoate?
sodium (Z)-octadec-9-enoate has a molecular weight of 304.45 g/mol, XLogP of 1.78, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-octadec-9-enoate is sourced from PubChem (CID 23665730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).