sodium;docosanoic acid;octadecanoate

C40H79NaO4 — CID 174660155

IUPACsodium;docosanoic acid;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)O.[Na+]
InChIInChI=1S/C22H44O2.C18H36O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-21H2,1H3,(H,23,24);2-17H2,1H3,(H,19,20);/q;;+1/p-1
InChIKeyUITRJRAYPINVHT-UHFFFAOYSA-M
MW647.06 g/mol
LogP9.89
Rot. Bonds36

About sodium;docosanoic acid;octadecanoate

sodium;docosanoic acid;octadecanoate (PubChem CID 174660155) has the molecular formula C40H79NaO4 and a molecular weight of 647.06 g/mol. Its IUPAC name is sodium;docosanoic acid;octadecanoate.

Molecular Properties

Compound Namesodium;docosanoic acid;octadecanoate
PubChem CID174660155
Molecular FormulaC40H79NaO4
Molecular Weight647.06 g/mol
Exact Mass646.59
IUPAC Namesodium;docosanoic acid;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)O.[Na+]
InChIInChI=1S/C22H44O2.C18H36O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-21H2,1H3,(H,23,24);2-17H2,1H3,(H,19,20);/q;;+1/p-1
InChIKeyUITRJRAYPINVHT-UHFFFAOYSA-M
XLogP9.89
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.06
LogP ≤ 59.89
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;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;bis(octadecanoate);bis(octadecanoic acid);hydrate
CID 174978246
disilver;octadecanoic acid;pentanedioate
CID 23440543
potassium;hexanoate;hexanoic acid
CID 175726310
sodium;octadecanoic acid;acetate
CID 174431188
aluminum;tris(hexanoate);nonadecakis(hexanoic acid)
CID 175347861
sodium hentriacontanoate
CID 139987799

Frequently Asked Questions

What is the IUPAC name of sodium;docosanoic acid;octadecanoate?
The IUPAC name of sodium;docosanoic acid;octadecanoate (CID 174660155) is sodium;docosanoic acid;octadecanoate.
What is the SMILES notation for sodium;docosanoic acid;octadecanoate?
The canonical SMILES for sodium;docosanoic acid;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)O.[Na+].
What is the InChIKey of sodium;docosanoic acid;octadecanoate?
The InChIKey is UITRJRAYPINVHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H44O2.C18H36O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-21H2,1H3,(H,23,24);2-17H2,1H3,(H,19,20);/q;;+1/p-1.
What are the key properties of sodium;docosanoic acid;octadecanoate?
sodium;docosanoic acid;octadecanoate has a molecular weight of 647.06 g/mol, XLogP of 9.89, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;docosanoic acid;octadecanoate is sourced from PubChem (CID 174660155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).