sodium 2-(2-octadecanoyloxypropanoyloxy)propanoate

C24H43NaO6 — CID 23671849

IUPACsodium 2-(2-octadecanoyloxypropanoyloxy)propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C24H44O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h20-21H,4-19H2,1-3H3,(H,26,27);/q;+1/p-1
InChIKeyODFAPIRLUPAQCQ-UHFFFAOYSA-M
MW450.59 g/mol
LogP1.87
Rot. Bonds20

About sodium 2-(2-octadecanoyloxypropanoyloxy)propanoate

sodium 2-(2-octadecanoyloxypropanoyloxy)propanoate (PubChem CID 23671849) has the molecular formula C24H43NaO6 and a molecular weight of 450.59 g/mol. Its IUPAC name is sodium 2-(2-octadecanoyloxypropanoyloxy)propanoate.

Molecular Properties

Compound Namesodium 2-(2-octadecanoyloxypropanoyloxy)propanoate
PubChem CID23671849
Molecular FormulaC24H43NaO6
Molecular Weight450.59 g/mol
Exact Mass450.30
IUPAC Namesodium 2-(2-octadecanoyloxypropanoyloxy)propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C24H44O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h20-21H,4-19H2,1-3H3,(H,26,27);/q;+1/p-1
InChIKeyODFAPIRLUPAQCQ-UHFFFAOYSA-M
XLogP1.87
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-octadecanoyloxypropanoyloxy)propanoate?
The IUPAC name of sodium 2-(2-octadecanoyloxypropanoyloxy)propanoate (CID 23671849) is sodium 2-(2-octadecanoyloxypropanoyloxy)propanoate.
What is the SMILES notation for sodium 2-(2-octadecanoyloxypropanoyloxy)propanoate?
The canonical SMILES for sodium 2-(2-octadecanoyloxypropanoyloxy)propanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-octadecanoyloxypropanoyloxy)propanoate?
The InChIKey is ODFAPIRLUPAQCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H44O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h20-21H,4-19H2,1-3H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 2-(2-octadecanoyloxypropanoyloxy)propanoate?
sodium 2-(2-octadecanoyloxypropanoyloxy)propanoate has a molecular weight of 450.59 g/mol, XLogP of 1.87, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-octadecanoyloxypropanoyloxy)propanoate is sourced from PubChem (CID 23671849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).