20-octadecanoyloxytetracosanoic acid

C42H82O4 — CID 133049399

IUPAC20-octadecanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C42H82O4/c1-3-5-7-8-9-10-11-12-15-20-23-26-29-32-35-39-42(45)46-40(36-6-4-2)37-33-30-27-24-21-18-16-13-14-17-19-22-25-28-31-34-38-41(43)44/h40H,3-39H2,1-2H3,(H,43,44)
InChIKeySZDWXCOIKJPHLM-UHFFFAOYSA-N
MW651.11 g/mol
LogP14.46
Rot. Bonds39

About 20-octadecanoyloxytetracosanoic acid

20-octadecanoyloxytetracosanoic acid (PubChem CID 133049399) has the molecular formula C42H82O4 and a molecular weight of 651.11 g/mol. Its IUPAC name is 20-octadecanoyloxytetracosanoic acid.

Molecular Properties

Compound Name20-octadecanoyloxytetracosanoic acid
PubChem CID133049399
Molecular FormulaC42H82O4
Molecular Weight651.11 g/mol
Exact Mass650.62
IUPAC Name20-octadecanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C42H82O4/c1-3-5-7-8-9-10-11-12-15-20-23-26-29-32-35-39-42(45)46-40(36-6-4-2)37-33-30-27-24-21-18-16-13-14-17-19-22-25-28-31-34-38-41(43)44/h40H,3-39H2,1-2H3,(H,43,44)
InChIKeySZDWXCOIKJPHLM-UHFFFAOYSA-N
XLogP14.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.11
LogP ≤ 514.46
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
18-hexadecanoyloxydocosanoic acid
CID 133048918
16-hexadecanoyloxyicosanoic acid
CID 133048898
7-decanoyloxyundecanoic acid
CID 138196839
13-docosanoyloxyheptadecanoic acid
CID 133050731
9-docosanoyloxyoctadecanoic acid
CID 133050740
9-heptadecan-9-yloxy-9-oxononanoic acid
CID 129217996
8-heptadecanoyloxypentadecanoic acid
CID 133049074
9-heptanoyloxyheptadecanoic acid
CID 138219104
10-tetracosanoyloxyoctadecanoic acid
CID 133051649
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235

Frequently Asked Questions

What is the IUPAC name of 20-octadecanoyloxytetracosanoic acid?
The IUPAC name of 20-octadecanoyloxytetracosanoic acid (CID 133049399) is 20-octadecanoyloxytetracosanoic acid.
What is the SMILES notation for 20-octadecanoyloxytetracosanoic acid?
The canonical SMILES for 20-octadecanoyloxytetracosanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 20-octadecanoyloxytetracosanoic acid?
The InChIKey is SZDWXCOIKJPHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O4/c1-3-5-7-8-9-10-11-12-15-20-23-26-29-32-35-39-42(45)46-40(36-6-4-2)37-33-30-27-24-21-18-16-13-14-17-19-22-25-28-31-34-38-41(43)44/h40H,3-39H2,1-2H3,(H,43,44).
What are the key properties of 20-octadecanoyloxytetracosanoic acid?
20-octadecanoyloxytetracosanoic acid has a molecular weight of 651.11 g/mol, XLogP of 14.46, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-octadecanoyloxytetracosanoic acid is sourced from PubChem (CID 133049399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).