5-[(Z)-nonadec-9-enoyl]oxynonanoic acid

C28H52O4 — CID 138195736

IUPAC5-[(Z)-nonadec-9-enoyl]oxynonanoic acid
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCC)CCCC(=O)O
InChIInChI=1S/C28H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28(31)32-26(22-6-4-2)23-21-24-27(29)30/h13-14,26H,3-12,15-25H2,1-2H3,(H,29,30)/b14-13-
InChIKeyKOBXYJTXKIQRJS-YPKPFQOOSA-N
MW452.72 g/mol
LogP8.77
Rot. Bonds24

About 5-[(Z)-nonadec-9-enoyl]oxynonanoic acid

5-[(Z)-nonadec-9-enoyl]oxynonanoic acid (PubChem CID 138195736) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 5-[(Z)-nonadec-9-enoyl]oxynonanoic acid.

Molecular Properties

Compound Name5-[(Z)-nonadec-9-enoyl]oxynonanoic acid
PubChem CID138195736
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name5-[(Z)-nonadec-9-enoyl]oxynonanoic acid
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCC)CCCC(=O)O
InChIInChI=1S/C28H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28(31)32-26(22-6-4-2)23-21-24-27(29)30/h13-14,26H,3-12,15-25H2,1-2H3,(H,29,30)/b14-13-
InChIKeyKOBXYJTXKIQRJS-YPKPFQOOSA-N
XLogP8.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(Z)-nonadec-9-enoyl]oxynonanoic 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

5-[(Z)-heptadec-9-enoyl]oxynonanoic acid
CID 138149266
5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid
CID 134760830
5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134765091
5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid
CID 134774327
20-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134745685
7-[(Z)-icos-11-enoyl]oxyundecanoic acid
CID 138224062
5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134750787
5-[(Z)-octadec-9-enoyl]oxyoctanoic acid
CID 138206071
6-[(Z)-tetracos-15-enoyl]oxypentadecanoic acid
CID 134768019
13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid
CID 171042638
8-[(Z)-docos-13-enoyl]oxyicosanoic acid
CID 134784254
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-nonadec-9-enoyl]oxynonanoic acid?
The IUPAC name of 5-[(Z)-nonadec-9-enoyl]oxynonanoic acid (CID 138195736) is 5-[(Z)-nonadec-9-enoyl]oxynonanoic acid.
What is the SMILES notation for 5-[(Z)-nonadec-9-enoyl]oxynonanoic acid?
The canonical SMILES for 5-[(Z)-nonadec-9-enoyl]oxynonanoic acid is CCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCC)CCCC(=O)O.
What is the InChIKey of 5-[(Z)-nonadec-9-enoyl]oxynonanoic acid?
The InChIKey is KOBXYJTXKIQRJS-YPKPFQOOSA-N. The full InChI is InChI=1S/C28H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28(31)32-26(22-6-4-2)23-21-24-27(29)30/h13-14,26H,3-12,15-25H2,1-2H3,(H,29,30)/b14-13-.
What are the key properties of 5-[(Z)-nonadec-9-enoyl]oxynonanoic acid?
5-[(Z)-nonadec-9-enoyl]oxynonanoic acid has a molecular weight of 452.72 g/mol, XLogP of 8.77, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-nonadec-9-enoyl]oxynonanoic acid is sourced from PubChem (CID 138195736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).