sodium 9-ethyloctadecanoate

C20H39NaO2 — CID 23382374

IUPACsodium 9-ethyloctadecanoate
SMILESCCCCCCCCCC(CC)CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C20H40O2.Na/c1-3-5-6-7-8-10-13-16-19(4-2)17-14-11-9-12-15-18-20(21)22;/h19H,3-18H2,1-2H3,(H,21,22);/q;+1/p-1
InChIKeyOPDOKFNOICZQJJ-UHFFFAOYSA-M
MW334.52 g/mol
LogP2.64
Rot. Bonds17

About sodium 9-ethyloctadecanoate

sodium 9-ethyloctadecanoate (PubChem CID 23382374) has the molecular formula C20H39NaO2 and a molecular weight of 334.52 g/mol. Its IUPAC name is sodium 9-ethyloctadecanoate.

Molecular Properties

Compound Namesodium 9-ethyloctadecanoate
PubChem CID23382374
Molecular FormulaC20H39NaO2
Molecular Weight334.52 g/mol
Exact Mass334.28
IUPAC Namesodium 9-ethyloctadecanoate
SMILESCCCCCCCCCC(CC)CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C20H40O2.Na/c1-3-5-6-7-8-10-13-16-19(4-2)17-14-11-9-12-15-18-20(21)22;/h19H,3-18H2,1-2H3,(H,21,22);/q;+1/p-1
InChIKeyOPDOKFNOICZQJJ-UHFFFAOYSA-M
XLogP2.64
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

disodium;hexadecanoate;hydride
CID 175497394
sodium pentadecanoate
CID 23663638
sodium heptadecanoate
CID 23663632
sodium hentriacontanoate
CID 139987799
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
sodium 6-propylnonanoate
CID 139616672
lithium;sodium;bis(octadecanoate)
CID 159275770
sodium;azane;dodecanoate
CID 23690680
sodium;carbane;octanoate
CID 88711912
trisodium;octadecanoate;carbonate
CID 162024794
potassium;sodium;bis(tetradecanoate)
CID 158769581
CID 23623890
CID 23623890

Frequently Asked Questions

What is the IUPAC name of sodium 9-ethyloctadecanoate?
The IUPAC name of sodium 9-ethyloctadecanoate (CID 23382374) is sodium 9-ethyloctadecanoate.
What is the SMILES notation for sodium 9-ethyloctadecanoate?
The canonical SMILES for sodium 9-ethyloctadecanoate is CCCCCCCCCC(CC)CCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 9-ethyloctadecanoate?
The InChIKey is OPDOKFNOICZQJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H40O2.Na/c1-3-5-6-7-8-10-13-16-19(4-2)17-14-11-9-12-15-18-20(21)22;/h19H,3-18H2,1-2H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 9-ethyloctadecanoate?
sodium 9-ethyloctadecanoate has a molecular weight of 334.52 g/mol, XLogP of 2.64, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9-ethyloctadecanoate is sourced from PubChem (CID 23382374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).