sodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate

C24H43NaO6 — CID 23662614

IUPACsodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C24H44O6.Na/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-22(25)29-21(4)24(28)30-20(3)23(26)27;/h19-21H,5-18H2,1-4H3,(H,26,27);/q;+1/p-1
InChIKeyFOSNFLMXYRQNAF-UHFFFAOYSA-M
MW450.59 g/mol
LogP1.72
Rot. Bonds19

About sodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate

sodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate (PubChem CID 23662614) has the molecular formula C24H43NaO6 and a molecular weight of 450.59 g/mol. Its IUPAC name is sodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate.

Molecular Properties

Compound Namesodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate
PubChem CID23662614
Molecular FormulaC24H43NaO6
Molecular Weight450.59 g/mol
Exact Mass450.30
IUPAC Namesodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C24H44O6.Na/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-22(25)29-21(4)24(28)30-20(3)23(26)27;/h19-21H,5-18H2,1-4H3,(H,26,27);/q;+1/p-1
InChIKeyFOSNFLMXYRQNAF-UHFFFAOYSA-M
XLogP1.72
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 51.72
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-(16-methylheptadecanoyloxy)propanoyloxy]propanoate?
The IUPAC name of sodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate (CID 23662614) is sodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate.
What is the SMILES notation for sodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate?
The canonical SMILES for sodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate is CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate?
The InChIKey is FOSNFLMXYRQNAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H44O6.Na/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-22(25)29-21(4)24(28)30-20(3)23(26)27;/h19-21H,5-18H2,1-4H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate?
sodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate has a molecular weight of 450.59 g/mol, XLogP of 1.72, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate is sourced from PubChem (CID 23662614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).