7-docosanoyloxytetracosanoic acid

C46H90O4 — CID 133050791

IUPAC7-docosanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CCCCCC(=O)O
InChIInChI=1S/C46H90O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39-43-46(49)50-44(41-37-35-38-42-45(47)48)40-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h44H,3-43H2,1-2H3,(H,47,48)
InChIKeySTDJYDHMDVGHPQ-UHFFFAOYSA-N
MW707.22 g/mol
LogP16.02
Rot. Bonds43

About 7-docosanoyloxytetracosanoic acid

7-docosanoyloxytetracosanoic acid (PubChem CID 133050791) has the molecular formula C46H90O4 and a molecular weight of 707.22 g/mol. Its IUPAC name is 7-docosanoyloxytetracosanoic acid.

Molecular Properties

Compound Name7-docosanoyloxytetracosanoic acid
PubChem CID133050791
Molecular FormulaC46H90O4
Molecular Weight707.22 g/mol
Exact Mass706.68
IUPAC Name7-docosanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CCCCCC(=O)O
InChIInChI=1S/C46H90O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39-43-46(49)50-44(41-37-35-38-42-45(47)48)40-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h44H,3-43H2,1-2H3,(H,47,48)
InChIKeySTDJYDHMDVGHPQ-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

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
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932
9-hexadecanoyloxydocosanoic acid
CID 133048909

Frequently Asked Questions

What is the IUPAC name of 7-docosanoyloxytetracosanoic acid?
The IUPAC name of 7-docosanoyloxytetracosanoic acid (CID 133050791) is 7-docosanoyloxytetracosanoic acid.
What is the SMILES notation for 7-docosanoyloxytetracosanoic acid?
The canonical SMILES for 7-docosanoyloxytetracosanoic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CCCCCC(=O)O.
What is the InChIKey of 7-docosanoyloxytetracosanoic acid?
The InChIKey is STDJYDHMDVGHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39-43-46(49)50-44(41-37-35-38-42-45(47)48)40-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h44H,3-43H2,1-2H3,(H,47,48).
What are the key properties of 7-docosanoyloxytetracosanoic acid?
7-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 7-docosanoyloxytetracosanoic acid is sourced from PubChem (CID 133050791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).