sodium 2-(2-docosanoyloxypropanoyloxy)propanoate

C28H51NaO6 — CID 71587094

IUPACsodium 2-(2-docosanoyloxypropanoyloxy)propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C28H52O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(29)33-25(3)28(32)34-24(2)27(30)31;/h24-25H,4-23H2,1-3H3,(H,30,31);/q;+1/p-1
InChIKeyGDIUOQQOLKSNCD-UHFFFAOYSA-M
MW506.70 g/mol
LogP3.43
Rot. Bonds24

About sodium 2-(2-docosanoyloxypropanoyloxy)propanoate

sodium 2-(2-docosanoyloxypropanoyloxy)propanoate (PubChem CID 71587094) has the molecular formula C28H51NaO6 and a molecular weight of 506.70 g/mol. Its IUPAC name is sodium 2-(2-docosanoyloxypropanoyloxy)propanoate.

Molecular Properties

Compound Namesodium 2-(2-docosanoyloxypropanoyloxy)propanoate
PubChem CID71587094
Molecular FormulaC28H51NaO6
Molecular Weight506.70 g/mol
Exact Mass506.36
IUPAC Namesodium 2-(2-docosanoyloxypropanoyloxy)propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C28H52O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(29)33-25(3)28(32)34-24(2)27(30)31;/h24-25H,4-23H2,1-3H3,(H,30,31);/q;+1/p-1
InChIKeyGDIUOQQOLKSNCD-UHFFFAOYSA-M
XLogP3.43
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.70
LogP ≤ 53.43
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-docosanoyloxypropanoyloxy)propanoate?
The IUPAC name of sodium 2-(2-docosanoyloxypropanoyloxy)propanoate (CID 71587094) is sodium 2-(2-docosanoyloxypropanoyloxy)propanoate.
What is the SMILES notation for sodium 2-(2-docosanoyloxypropanoyloxy)propanoate?
The canonical SMILES for sodium 2-(2-docosanoyloxypropanoyloxy)propanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-docosanoyloxypropanoyloxy)propanoate?
The InChIKey is GDIUOQQOLKSNCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H52O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(29)33-25(3)28(32)34-24(2)27(30)31;/h24-25H,4-23H2,1-3H3,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 2-(2-docosanoyloxypropanoyloxy)propanoate?
sodium 2-(2-docosanoyloxypropanoyloxy)propanoate has a molecular weight of 506.70 g/mol, XLogP of 3.43, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-docosanoyloxypropanoyloxy)propanoate is sourced from PubChem (CID 71587094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).