18-hexadecanoyloxydocosanoic acid

C38H74O4 — CID 133048918

IUPAC18-hexadecanoyloxydocosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H74O4/c1-3-5-7-8-9-10-11-14-19-22-25-28-31-35-38(41)42-36(32-6-4-2)33-29-26-23-20-17-15-12-13-16-18-21-24-27-30-34-37(39)40/h36H,3-35H2,1-2H3,(H,39,40)
InChIKeyGDHRRVGRDIJYOU-UHFFFAOYSA-N
MW595.01 g/mol
LogP12.90
Rot. Bonds35

About 18-hexadecanoyloxydocosanoic acid

18-hexadecanoyloxydocosanoic acid (PubChem CID 133048918) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 18-hexadecanoyloxydocosanoic acid.

Molecular Properties

Compound Name18-hexadecanoyloxydocosanoic acid
PubChem CID133048918
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Name18-hexadecanoyloxydocosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H74O4/c1-3-5-7-8-9-10-11-14-19-22-25-28-31-35-38(41)42-36(32-6-4-2)33-29-26-23-20-17-15-12-13-16-18-21-24-27-30-34-37(39)40/h36H,3-35H2,1-2H3,(H,39,40)
InChIKeyGDHRRVGRDIJYOU-UHFFFAOYSA-N
XLogP12.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 512.90
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

20-tetradecanoyloxytetracosanoic acid
CID 133048465
16-hexadecanoyloxyicosanoic acid
CID 133048898
7-decanoyloxyundecanoic acid
CID 138196839
20-octadecanoyloxytetracosanoic acid
CID 133049399
13-docosanoyloxyheptadecanoic acid
CID 133050731
9-docosanoyloxyoctadecanoic acid
CID 133050740
9-heptadecan-9-yloxy-9-oxononanoic acid
CID 129217996
7-tetradecanoyloxytridecanoic acid
CID 138283665
6-icosanoyloxyheptadecanoic acid
CID 133049945
9-henicosanoyloxytricosanoic acid
CID 138118110
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235

Frequently Asked Questions

What is the IUPAC name of 18-hexadecanoyloxydocosanoic acid?
The IUPAC name of 18-hexadecanoyloxydocosanoic acid (CID 133048918) is 18-hexadecanoyloxydocosanoic acid.
What is the SMILES notation for 18-hexadecanoyloxydocosanoic acid?
The canonical SMILES for 18-hexadecanoyloxydocosanoic acid is CCCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-hexadecanoyloxydocosanoic acid?
The InChIKey is GDHRRVGRDIJYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-3-5-7-8-9-10-11-14-19-22-25-28-31-35-38(41)42-36(32-6-4-2)33-29-26-23-20-17-15-12-13-16-18-21-24-27-30-34-37(39)40/h36H,3-35H2,1-2H3,(H,39,40).
What are the key properties of 18-hexadecanoyloxydocosanoic acid?
18-hexadecanoyloxydocosanoic acid has a molecular weight of 595.01 g/mol, XLogP of 12.90, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-hexadecanoyloxydocosanoic acid is sourced from PubChem (CID 133048918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).