4-tetracosanoyloxyicosanoic acid

C44H86O4 — CID 133051659

IUPAC4-tetracosanoyloxyicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C44H86O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(47)48-42(40-41-43(45)46)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3,(H,45,46)
InChIKeyFTEBFFHEMVDTFC-UHFFFAOYSA-N
MW679.17 g/mol
LogP15.24
Rot. Bonds41

About 4-tetracosanoyloxyicosanoic acid

4-tetracosanoyloxyicosanoic acid (PubChem CID 133051659) has the molecular formula C44H86O4 and a molecular weight of 679.17 g/mol. Its IUPAC name is 4-tetracosanoyloxyicosanoic acid.

Molecular Properties

Compound Name4-tetracosanoyloxyicosanoic acid
PubChem CID133051659
Molecular FormulaC44H86O4
Molecular Weight679.17 g/mol
Exact Mass678.65
IUPAC Name4-tetracosanoyloxyicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C44H86O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(47)48-42(40-41-43(45)46)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3,(H,45,46)
InChIKeyFTEBFFHEMVDTFC-UHFFFAOYSA-N
XLogP15.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.17
LogP ≤ 515.24
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

4-hexadecanoyloxyheptadecanoic acid
CID 133048871
4-tetradecanoyloxydocosanoic acid
CID 133048429
9-nonanoyloxynonadecanoic acid
CID 138257490
9-decanoyloxynonadecanoic acid
CID 138174396
8-nonanoyloxyhexadecanoic acid
CID 138213155
9-heptanoyloxypentacosanoic acid
CID 138191859
11-tetracosanoyloxytetracosanoic acid
CID 133051703
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026
7-docosanoyloxytetracosanoic acid
CID 133050791

Frequently Asked Questions

What is the IUPAC name of 4-tetracosanoyloxyicosanoic acid?
The IUPAC name of 4-tetracosanoyloxyicosanoic acid (CID 133051659) is 4-tetracosanoyloxyicosanoic acid.
What is the SMILES notation for 4-tetracosanoyloxyicosanoic acid?
The canonical SMILES for 4-tetracosanoyloxyicosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)CCC(=O)O.
What is the InChIKey of 4-tetracosanoyloxyicosanoic acid?
The InChIKey is FTEBFFHEMVDTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(47)48-42(40-41-43(45)46)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3,(H,45,46).
What are the key properties of 4-tetracosanoyloxyicosanoic acid?
4-tetracosanoyloxyicosanoic acid has a molecular weight of 679.17 g/mol, XLogP of 15.24, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tetracosanoyloxyicosanoic acid is sourced from PubChem (CID 133051659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).