2-(2-octadecanoyloxypropanoyloxy)propanoic acid

C24H44O6 — CID 22038

IUPAC2-(2-octadecanoyloxypropanoyloxy)propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O
InChIInChI=1S/C24H44O6/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)
InChIKeyKHICUSAUSRBPJT-UHFFFAOYSA-N
MW428.61 g/mol
LogP6.20
Rot. Bonds20

About 2-(2-octadecanoyloxypropanoyloxy)propanoic acid

2-(2-octadecanoyloxypropanoyloxy)propanoic acid (PubChem CID 22038) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-(2-octadecanoyloxypropanoyloxy)propanoic acid.

Molecular Properties

Compound Name2-(2-octadecanoyloxypropanoyloxy)propanoic acid
PubChem CID22038
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name2-(2-octadecanoyloxypropanoyloxy)propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O
InChIInChI=1S/C24H44O6/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)
InChIKeyKHICUSAUSRBPJT-UHFFFAOYSA-N
XLogP6.20
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(2-octadecanoyloxypropanoyloxy)propanoic acid?
The IUPAC name of 2-(2-octadecanoyloxypropanoyloxy)propanoic acid (CID 22038) is 2-(2-octadecanoyloxypropanoyloxy)propanoic acid.
What is the SMILES notation for 2-(2-octadecanoyloxypropanoyloxy)propanoic acid?
The canonical SMILES for 2-(2-octadecanoyloxypropanoyloxy)propanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O.
What is the InChIKey of 2-(2-octadecanoyloxypropanoyloxy)propanoic acid?
The InChIKey is KHICUSAUSRBPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/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).
What are the key properties of 2-(2-octadecanoyloxypropanoyloxy)propanoic acid?
2-(2-octadecanoyloxypropanoyloxy)propanoic acid has a molecular weight of 428.61 g/mol, XLogP of 6.20, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octadecanoyloxypropanoyloxy)propanoic acid is sourced from PubChem (CID 22038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).