sodium;octadecanoic acid;acetate

C20H39NaO4 — CID 174431188

IUPACsodium;octadecanoic acid;acetate
SMILESCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)O.[Na+]
InChIInChI=1S/C18H36O2.C2H4O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2(3)4;/h2-17H2,1H3,(H,19,20);1H3,(H,3,4);/q;;+1/p-1
InChIKeyYJOURDJRZZCJBX-UHFFFAOYSA-M
MW366.52 g/mol
LogP2.09
Rot. Bonds16

About sodium;octadecanoic acid;acetate

sodium;octadecanoic acid;acetate (PubChem CID 174431188) has the molecular formula C20H39NaO4 and a molecular weight of 366.52 g/mol. Its IUPAC name is sodium;octadecanoic acid;acetate.

Molecular Properties

Compound Namesodium;octadecanoic acid;acetate
PubChem CID174431188
Molecular FormulaC20H39NaO4
Molecular Weight366.52 g/mol
Exact Mass366.27
IUPAC Namesodium;octadecanoic acid;acetate
SMILESCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)O.[Na+]
InChIInChI=1S/C18H36O2.C2H4O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2(3)4;/h2-17H2,1H3,(H,19,20);1H3,(H,3,4);/q;;+1/p-1
InChIKeyYJOURDJRZZCJBX-UHFFFAOYSA-M
XLogP2.09
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;docosanoic acid;octadecanoate
CID 174660155
sodium;decanoic acid;dodecanoate
CID 159389890
sodium;hexadecanoate;hexadecanoic acid
CID 159365282
disodium;decanoic acid;bis(octanoate)
CID 158676910
dimagnesium;tetrakis(octadecanoate);hexakis(octadecanoic acid)
CID 173319614
strontium;bis(octadecanoate);octadecanoic acid
CID 159373393
magnesium;bis(octadecanoate);octadecanoic acid
CID 158576428
calcium;nonadecanoic acid;carbonate
CID 174780651
disodium;hydride;tetradecanoic acid
CID 175149200
hexadecanoic acid;propan-2-one
CID 87722461
sodium;decanoic acid;hydride;tetradecanoic acid
CID 173314479
acetic acid;decanoic acid
CID 159015360

Frequently Asked Questions

What is the IUPAC name of sodium;octadecanoic acid;acetate?
The IUPAC name of sodium;octadecanoic acid;acetate (CID 174431188) is sodium;octadecanoic acid;acetate.
What is the SMILES notation for sodium;octadecanoic acid;acetate?
The canonical SMILES for sodium;octadecanoic acid;acetate is CC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)O.[Na+].
What is the InChIKey of sodium;octadecanoic acid;acetate?
The InChIKey is YJOURDJRZZCJBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2.C2H4O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2(3)4;/h2-17H2,1H3,(H,19,20);1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;octadecanoic acid;acetate?
sodium;octadecanoic acid;acetate has a molecular weight of 366.52 g/mol, XLogP of 2.09, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;octadecanoic acid;acetate is sourced from PubChem (CID 174431188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).