9-nonanoyloxynonadecanoic acid

C28H54O4 — CID 138257490

IUPAC9-nonanoyloxynonadecanoic acid
SMILESCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCC
InChIInChI=1S/C28H54O4/c1-3-5-7-9-11-12-14-18-22-26(23-19-15-13-16-20-24-27(29)30)32-28(31)25-21-17-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)
InChIKeyRXUAMCUZOSUXBH-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.99
Rot. Bonds25

About 9-nonanoyloxynonadecanoic acid

9-nonanoyloxynonadecanoic acid (PubChem CID 138257490) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 9-nonanoyloxynonadecanoic acid.

Molecular Properties

Compound Name9-nonanoyloxynonadecanoic acid
PubChem CID138257490
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name9-nonanoyloxynonadecanoic acid
SMILESCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCC
InChIInChI=1S/C28H54O4/c1-3-5-7-9-11-12-14-18-22-26(23-19-15-13-16-20-24-27(29)30)32-28(31)25-21-17-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)
InChIKeyRXUAMCUZOSUXBH-UHFFFAOYSA-N
XLogP8.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.99
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 9-nonanoyloxynonadecanoic acid?
The IUPAC name of 9-nonanoyloxynonadecanoic acid (CID 138257490) is 9-nonanoyloxynonadecanoic acid.
What is the SMILES notation for 9-nonanoyloxynonadecanoic acid?
The canonical SMILES for 9-nonanoyloxynonadecanoic acid is CCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCC.
What is the InChIKey of 9-nonanoyloxynonadecanoic acid?
The InChIKey is RXUAMCUZOSUXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-3-5-7-9-11-12-14-18-22-26(23-19-15-13-16-20-24-27(29)30)32-28(31)25-21-17-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30).
What are the key properties of 9-nonanoyloxynonadecanoic acid?
9-nonanoyloxynonadecanoic acid has a molecular weight of 454.74 g/mol, XLogP of 8.99, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nonanoyloxynonadecanoic acid is sourced from PubChem (CID 138257490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).