9-heptanoyloxydocosanoic acid

C29H56O4 — CID 138189367

IUPAC9-heptanoyloxydocosanoic acid
SMILESCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C29H56O4/c1-3-5-7-9-10-11-12-13-14-16-19-23-27(33-29(32)26-22-8-6-4-2)24-20-17-15-18-21-25-28(30)31/h27H,3-26H2,1-2H3,(H,30,31)
InChIKeyJUEUDOSRFCUQKY-UHFFFAOYSA-N
MW468.76 g/mol
LogP9.39
Rot. Bonds26

About 9-heptanoyloxydocosanoic acid

9-heptanoyloxydocosanoic acid (PubChem CID 138189367) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 9-heptanoyloxydocosanoic acid.

Molecular Properties

Compound Name9-heptanoyloxydocosanoic acid
PubChem CID138189367
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name9-heptanoyloxydocosanoic acid
SMILESCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C29H56O4/c1-3-5-7-9-10-11-12-13-14-16-19-23-27(33-29(32)26-22-8-6-4-2)24-20-17-15-18-21-25-28(30)31/h27H,3-26H2,1-2H3,(H,30,31)
InChIKeyJUEUDOSRFCUQKY-UHFFFAOYSA-N
XLogP9.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-heptanoyloxydocosanoic 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-heptanoyloxydocosanoic acid?
The IUPAC name of 9-heptanoyloxydocosanoic acid (CID 138189367) is 9-heptanoyloxydocosanoic acid.
What is the SMILES notation for 9-heptanoyloxydocosanoic acid?
The canonical SMILES for 9-heptanoyloxydocosanoic acid is CCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC.
What is the InChIKey of 9-heptanoyloxydocosanoic acid?
The InChIKey is JUEUDOSRFCUQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-3-5-7-9-10-11-12-13-14-16-19-23-27(33-29(32)26-22-8-6-4-2)24-20-17-15-18-21-25-28(30)31/h27H,3-26H2,1-2H3,(H,30,31).
What are the key properties of 9-heptanoyloxydocosanoic acid?
9-heptanoyloxydocosanoic acid has a molecular weight of 468.76 g/mol, XLogP of 9.39, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-heptanoyloxydocosanoic acid is sourced from PubChem (CID 138189367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).