9-docosanoyloxynonadecanoic acid

C41H80O4 — CID 138220014

IUPAC9-docosanoyloxynonadecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C41H80O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-30-34-38-41(44)45-39(35-31-27-24-12-10-8-6-4-2)36-32-28-26-29-33-37-40(42)43/h39H,3-38H2,1-2H3,(H,42,43)
InChIKeyNLPMHNXAQILFDX-UHFFFAOYSA-N
MW637.09 g/mol
LogP14.07
Rot. Bonds38

About 9-docosanoyloxynonadecanoic acid

9-docosanoyloxynonadecanoic acid (PubChem CID 138220014) has the molecular formula C41H80O4 and a molecular weight of 637.09 g/mol. Its IUPAC name is 9-docosanoyloxynonadecanoic acid.

Molecular Properties

Compound Name9-docosanoyloxynonadecanoic acid
PubChem CID138220014
Molecular FormulaC41H80O4
Molecular Weight637.09 g/mol
Exact Mass636.61
IUPAC Name9-docosanoyloxynonadecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C41H80O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-30-34-38-41(44)45-39(35-31-27-24-12-10-8-6-4-2)36-32-28-26-29-33-37-40(42)43/h39H,3-38H2,1-2H3,(H,42,43)
InChIKeyNLPMHNXAQILFDX-UHFFFAOYSA-N
XLogP14.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.09
LogP ≤ 514.07
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
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
9-hexadecanoyloxydocosanoic acid
CID 133048909

Frequently Asked Questions

What is the IUPAC name of 9-docosanoyloxynonadecanoic acid?
The IUPAC name of 9-docosanoyloxynonadecanoic acid (CID 138220014) is 9-docosanoyloxynonadecanoic acid.
What is the SMILES notation for 9-docosanoyloxynonadecanoic acid?
The canonical SMILES for 9-docosanoyloxynonadecanoic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-docosanoyloxynonadecanoic acid?
The InChIKey is NLPMHNXAQILFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-30-34-38-41(44)45-39(35-31-27-24-12-10-8-6-4-2)36-32-28-26-29-33-37-40(42)43/h39H,3-38H2,1-2H3,(H,42,43).
What are the key properties of 9-docosanoyloxynonadecanoic acid?
9-docosanoyloxynonadecanoic acid has a molecular weight of 637.09 g/mol, XLogP of 14.07, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-docosanoyloxynonadecanoic acid is sourced from PubChem (CID 138220014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).