23-docosanoyloxytetracosanoic acid

C46H90O4 — CID 133050807

IUPAC23-docosanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C46H90O4/c1-3-4-5-6-7-8-9-10-11-12-14-19-22-25-28-31-34-37-40-43-46(49)50-44(2)41-38-35-32-29-26-23-20-17-15-13-16-18-21-24-27-30-33-36-39-42-45(47)48/h44H,3-43H2,1-2H3,(H,47,48)
InChIKeyIUUBKSYZSILICI-UHFFFAOYSA-N
MW707.22 g/mol
LogP16.02
Rot. Bonds43

About 23-docosanoyloxytetracosanoic acid

23-docosanoyloxytetracosanoic acid (PubChem CID 133050807) has the molecular formula C46H90O4 and a molecular weight of 707.22 g/mol. Its IUPAC name is 23-docosanoyloxytetracosanoic acid.

Molecular Properties

Compound Name23-docosanoyloxytetracosanoic acid
PubChem CID133050807
Molecular FormulaC46H90O4
Molecular Weight707.22 g/mol
Exact Mass706.68
IUPAC Name23-docosanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C46H90O4/c1-3-4-5-6-7-8-9-10-11-12-14-19-22-25-28-31-34-37-40-43-46(49)50-44(2)41-38-35-32-29-26-23-20-17-15-13-16-18-21-24-27-30-33-36-39-42-45(47)48/h44H,3-43H2,1-2H3,(H,47,48)
InChIKeyIUUBKSYZSILICI-UHFFFAOYSA-N
XLogP16.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.22
LogP ≤ 516.02
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

hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
29-tetradecanoyloxytriacontanoic acid
CID 175500043
5-pentadecanoyloxyhexanoic acid
CID 138134299
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
octatriacontan-2-yl dodecanoate
CID 174214599
henicosan-2-yl hexadecanoate
CID 87097147
23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134720560
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134782543

Frequently Asked Questions

What is the IUPAC name of 23-docosanoyloxytetracosanoic acid?
The IUPAC name of 23-docosanoyloxytetracosanoic acid (CID 133050807) is 23-docosanoyloxytetracosanoic acid.
What is the SMILES notation for 23-docosanoyloxytetracosanoic acid?
The canonical SMILES for 23-docosanoyloxytetracosanoic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 23-docosanoyloxytetracosanoic acid?
The InChIKey is IUUBKSYZSILICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90O4/c1-3-4-5-6-7-8-9-10-11-12-14-19-22-25-28-31-34-37-40-43-46(49)50-44(2)41-38-35-32-29-26-23-20-17-15-13-16-18-21-24-27-30-33-36-39-42-45(47)48/h44H,3-43H2,1-2H3,(H,47,48).
What are the key properties of 23-docosanoyloxytetracosanoic acid?
23-docosanoyloxytetracosanoic acid has a molecular weight of 707.22 g/mol, XLogP of 16.02, 43 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-docosanoyloxytetracosanoic acid is sourced from PubChem (CID 133050807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).