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

C36H68O4 — CID 134783237

IUPAC9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C36H68O4/c1-3-5-7-9-11-13-14-15-16-18-20-25-29-33-36(39)40-34(31-27-23-21-24-28-32-35(37)38)30-26-22-19-17-12-10-8-6-4-2/h13-14,34H,3-12,15-33H2,1-2H3,(H,37,38)/b14-13-
InChIKeyYZIDCJPKCOQGNM-YPKPFQOOSA-N
MW564.94 g/mol
LogP11.89
Rot. Bonds32

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

9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid (PubChem CID 134783237) has the molecular formula C36H68O4 and a molecular weight of 564.94 g/mol. Its IUPAC name is 9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid.

Molecular Properties

Compound Name9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
PubChem CID134783237
Molecular FormulaC36H68O4
Molecular Weight564.94 g/mol
Exact Mass564.51
IUPAC Name9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C36H68O4/c1-3-5-7-9-11-13-14-15-16-18-20-25-29-33-36(39)40-34(31-27-23-21-24-28-32-35(37)38)30-26-22-19-17-12-10-8-6-4-2/h13-14,34H,3-12,15-33H2,1-2H3,(H,37,38)/b14-13-
InChIKeyYZIDCJPKCOQGNM-YPKPFQOOSA-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

(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345
12-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743453
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447

Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid?
The IUPAC name of 9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid (CID 134783237) is 9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid.
What is the SMILES notation for 9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid?
The canonical SMILES for 9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid is CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid?
The InChIKey is YZIDCJPKCOQGNM-YPKPFQOOSA-N. The full InChI is InChI=1S/C36H68O4/c1-3-5-7-9-11-13-14-15-16-18-20-25-29-33-36(39)40-34(31-27-23-21-24-28-32-35(37)38)30-26-22-19-17-12-10-8-6-4-2/h13-14,34H,3-12,15-33H2,1-2H3,(H,37,38)/b14-13-.
What are the key properties of 9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid?
9-[(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 9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid is sourced from PubChem (CID 134783237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).