18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid

C36H68O4 — CID 134765926

IUPAC18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CC)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C36H68O4/c1-3-5-6-7-8-9-10-13-18-21-24-27-30-33-36(39)40-34(4-2)31-28-25-22-19-16-14-11-12-15-17-20-23-26-29-32-35(37)38/h9-10,34H,3-8,11-33H2,1-2H3,(H,37,38)/b10-9-
InChIKeySBAYKMGUXZBVOU-KTKRTIGZSA-N
MW564.94 g/mol
LogP11.89
Rot. Bonds32

About 18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid

18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid (PubChem CID 134765926) has the molecular formula C36H68O4 and a molecular weight of 564.94 g/mol. Its IUPAC name is 18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid.

Molecular Properties

Compound Name18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
PubChem CID134765926
Molecular FormulaC36H68O4
Molecular Weight564.94 g/mol
Exact Mass564.51
IUPAC Name18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CC)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C36H68O4/c1-3-5-6-7-8-9-10-13-18-21-24-27-30-33-36(39)40-34(4-2)31-28-25-22-19-16-14-11-12-15-17-20-23-26-29-32-35(37)38/h9-10,34H,3-8,11-33H2,1-2H3,(H,37,38)/b10-9-
InChIKeySBAYKMGUXZBVOU-KTKRTIGZSA-N
XLogP11.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 511.89
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'}

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Related Compounds

20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134739895
5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid
CID 138170609
16-[(Z)-pentadec-10-enoyl]oxyoctadecanoic acid
CID 134775725
12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134740628
14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
CID 134780593
14-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
CID 134753326
14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134723364
16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid
CID 134738229
5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid
CID 138129243
9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid
CID 138127603
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724
7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134720726

Frequently Asked Questions

What is the IUPAC name of 18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid?
The IUPAC name of 18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid (CID 134765926) is 18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid.
What is the SMILES notation for 18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid?
The canonical SMILES for 18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid is CCCCCC/C=C\CCCCCCCC(=O)OC(CC)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid?
The InChIKey is SBAYKMGUXZBVOU-KTKRTIGZSA-N. The full InChI is InChI=1S/C36H68O4/c1-3-5-6-7-8-9-10-13-18-21-24-27-30-33-36(39)40-34(4-2)31-28-25-22-19-16-14-11-12-15-17-20-23-26-29-32-35(37)38/h9-10,34H,3-8,11-33H2,1-2H3,(H,37,38)/b10-9-.
What are the key properties of 18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid?
18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid has a molecular weight of 564.94 g/mol, XLogP of 11.89, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid is sourced from PubChem (CID 134765926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).