6-tetracosanoyloxytetracosanoic acid

C48H94O4 — CID 133051698

IUPAC6-tetracosanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCCCC(=O)O
InChIInChI=1S/C48H94O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-45-48(51)52-46(43-40-41-44-47(49)50)42-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h46H,3-45H2,1-2H3,(H,49,50)
InChIKeyLDMFZLLLUCFWAT-UHFFFAOYSA-N
MW735.28 g/mol
LogP16.80
Rot. Bonds45

About 6-tetracosanoyloxytetracosanoic acid

6-tetracosanoyloxytetracosanoic acid (PubChem CID 133051698) has the molecular formula C48H94O4 and a molecular weight of 735.28 g/mol. Its IUPAC name is 6-tetracosanoyloxytetracosanoic acid.

Molecular Properties

Compound Name6-tetracosanoyloxytetracosanoic acid
PubChem CID133051698
Molecular FormulaC48H94O4
Molecular Weight735.28 g/mol
Exact Mass734.72
IUPAC Name6-tetracosanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCCCC(=O)O
InChIInChI=1S/C48H94O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-45-48(51)52-46(43-40-41-44-47(49)50)42-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h46H,3-45H2,1-2H3,(H,49,50)
InChIKeyLDMFZLLLUCFWAT-UHFFFAOYSA-N
XLogP16.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.28
LogP ≤ 516.80
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

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
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932

Frequently Asked Questions

What is the IUPAC name of 6-tetracosanoyloxytetracosanoic acid?
The IUPAC name of 6-tetracosanoyloxytetracosanoic acid (CID 133051698) is 6-tetracosanoyloxytetracosanoic acid.
What is the SMILES notation for 6-tetracosanoyloxytetracosanoic acid?
The canonical SMILES for 6-tetracosanoyloxytetracosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCCCC(=O)O.
What is the InChIKey of 6-tetracosanoyloxytetracosanoic acid?
The InChIKey is LDMFZLLLUCFWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-45-48(51)52-46(43-40-41-44-47(49)50)42-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h46H,3-45H2,1-2H3,(H,49,50).
What are the key properties of 6-tetracosanoyloxytetracosanoic acid?
6-tetracosanoyloxytetracosanoic acid has a molecular weight of 735.28 g/mol, XLogP of 16.80, 45 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tetracosanoyloxytetracosanoic acid is sourced from PubChem (CID 133051698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).