21-tetracosanoyloxytetracosanoic acid

C48H94O4 — CID 133051713

IUPAC21-tetracosanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C48H94O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-41-45-48(51)52-46(42-4-2)43-39-36-33-30-27-24-21-18-17-19-22-25-28-31-34-37-40-44-47(49)50/h46H,3-45H2,1-2H3,(H,49,50)
InChIKeyVNBMQPLXIRLAMN-UHFFFAOYSA-N
MW735.28 g/mol
LogP16.80
Rot. Bonds45

About 21-tetracosanoyloxytetracosanoic acid

21-tetracosanoyloxytetracosanoic acid (PubChem CID 133051713) has the molecular formula C48H94O4 and a molecular weight of 735.28 g/mol. Its IUPAC name is 21-tetracosanoyloxytetracosanoic acid.

Molecular Properties

Compound Name21-tetracosanoyloxytetracosanoic acid
PubChem CID133051713
Molecular FormulaC48H94O4
Molecular Weight735.28 g/mol
Exact Mass734.72
IUPAC Name21-tetracosanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C48H94O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-41-45-48(51)52-46(42-4-2)43-39-36-33-30-27-24-21-18-17-19-22-25-28-31-34-37-40-44-47(49)50/h46H,3-45H2,1-2H3,(H,49,50)
InChIKeyVNBMQPLXIRLAMN-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

14-tetradecanoyloxyheptadecanoic acid
CID 133048406
7-hexadecanoyloxydecanoic acid
CID 138202190
11-tetradecanoyloxytetradecanoic acid
CID 133048364
13-tetracosanoyloxyhexadecanoic acid
CID 133051623
14-heptadecanoyloxyheptadecanoic acid
CID 133049107
5-pentadecanoyloxyoctanoic acid
CID 138222563
7-heptadecanoyloxytridecanoic acid
CID 138133649
7-pentadecanoyloxydodecanoic acid
CID 138199072
9-nonanoyloxynonadecanoic acid
CID 138257490
9-decanoyloxynonadecanoic acid
CID 138174396
8-nonanoyloxyhexadecanoic acid
CID 138213155
9-heptanoyloxypentacosanoic acid
CID 138191859

Frequently Asked Questions

What is the IUPAC name of 21-tetracosanoyloxytetracosanoic acid?
The IUPAC name of 21-tetracosanoyloxytetracosanoic acid (CID 133051713) is 21-tetracosanoyloxytetracosanoic acid.
What is the SMILES notation for 21-tetracosanoyloxytetracosanoic acid?
The canonical SMILES for 21-tetracosanoyloxytetracosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 21-tetracosanoyloxytetracosanoic acid?
The InChIKey is VNBMQPLXIRLAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-41-45-48(51)52-46(42-4-2)43-39-36-33-30-27-24-21-18-17-19-22-25-28-31-34-37-40-44-47(49)50/h46H,3-45H2,1-2H3,(H,49,50).
What are the key properties of 21-tetracosanoyloxytetracosanoic acid?
21-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 21-tetracosanoyloxytetracosanoic acid is sourced from PubChem (CID 133051713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).