9-heptanoyloxyheptadecanoic acid

C24H46O4 — CID 138219104

IUPAC9-heptanoyloxyheptadecanoic acid
SMILESCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C24H46O4/c1-3-5-7-9-11-14-18-22(28-24(27)21-17-8-6-4-2)19-15-12-10-13-16-20-23(25)26/h22H,3-21H2,1-2H3,(H,25,26)
InChIKeyNITKXDWNXYLKQL-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.43
Rot. Bonds21

About 9-heptanoyloxyheptadecanoic acid

9-heptanoyloxyheptadecanoic acid (PubChem CID 138219104) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 9-heptanoyloxyheptadecanoic acid.

Molecular Properties

Compound Name9-heptanoyloxyheptadecanoic acid
PubChem CID138219104
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name9-heptanoyloxyheptadecanoic acid
SMILESCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C24H46O4/c1-3-5-7-9-11-14-18-22(28-24(27)21-17-8-6-4-2)19-15-12-10-13-16-20-23(25)26/h22H,3-21H2,1-2H3,(H,25,26)
InChIKeyNITKXDWNXYLKQL-UHFFFAOYSA-N
XLogP7.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-heptanoyloxyheptadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-heptanoyloxyheptadecanoic acid?
The IUPAC name of 9-heptanoyloxyheptadecanoic acid (CID 138219104) is 9-heptanoyloxyheptadecanoic acid.
What is the SMILES notation for 9-heptanoyloxyheptadecanoic acid?
The canonical SMILES for 9-heptanoyloxyheptadecanoic acid is CCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC.
What is the InChIKey of 9-heptanoyloxyheptadecanoic acid?
The InChIKey is NITKXDWNXYLKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-3-5-7-9-11-14-18-22(28-24(27)21-17-8-6-4-2)19-15-12-10-13-16-20-23(25)26/h22H,3-21H2,1-2H3,(H,25,26).
What are the key properties of 9-heptanoyloxyheptadecanoic acid?
9-heptanoyloxyheptadecanoic acid has a molecular weight of 398.63 g/mol, XLogP of 7.43, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-heptanoyloxyheptadecanoic acid is sourced from PubChem (CID 138219104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).