8-[(Z)-docos-13-enoyl]oxyicosanoic acid

C42H80O4 — CID 134784254

IUPAC8-[(Z)-docos-13-enoyl]oxyicosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCC(=O)O
InChIInChI=1S/C42H80O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-35-39-42(45)46-40(37-33-30-31-34-38-41(43)44)36-32-28-26-24-14-12-10-8-6-4-2/h16-17,40H,3-15,18-39H2,1-2H3,(H,43,44)/b17-16-
InChIKeyZIRFACDWZJVGHI-MSUUIHNZSA-N
MW649.10 g/mol
LogP14.23
Rot. Bonds38

About 8-[(Z)-docos-13-enoyl]oxyicosanoic acid

8-[(Z)-docos-13-enoyl]oxyicosanoic acid (PubChem CID 134784254) has the molecular formula C42H80O4 and a molecular weight of 649.10 g/mol. Its IUPAC name is 8-[(Z)-docos-13-enoyl]oxyicosanoic acid.

Molecular Properties

Compound Name8-[(Z)-docos-13-enoyl]oxyicosanoic acid
PubChem CID134784254
Molecular FormulaC42H80O4
Molecular Weight649.10 g/mol
Exact Mass648.61
IUPAC Name8-[(Z)-docos-13-enoyl]oxyicosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCC(=O)O
InChIInChI=1S/C42H80O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-35-39-42(45)46-40(37-33-30-31-34-38-41(43)44)36-32-28-26-24-14-12-10-8-6-4-2/h16-17,40H,3-15,18-39H2,1-2H3,(H,43,44)/b17-16-
InChIKeyZIRFACDWZJVGHI-MSUUIHNZSA-N
XLogP14.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.10
LogP ≤ 514.23
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 8-[(Z)-docos-13-enoyl]oxyicosanoic acid?
The IUPAC name of 8-[(Z)-docos-13-enoyl]oxyicosanoic acid (CID 134784254) is 8-[(Z)-docos-13-enoyl]oxyicosanoic acid.
What is the SMILES notation for 8-[(Z)-docos-13-enoyl]oxyicosanoic acid?
The canonical SMILES for 8-[(Z)-docos-13-enoyl]oxyicosanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCC(=O)O.
What is the InChIKey of 8-[(Z)-docos-13-enoyl]oxyicosanoic acid?
The InChIKey is ZIRFACDWZJVGHI-MSUUIHNZSA-N. The full InChI is InChI=1S/C42H80O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-35-39-42(45)46-40(37-33-30-31-34-38-41(43)44)36-32-28-26-24-14-12-10-8-6-4-2/h16-17,40H,3-15,18-39H2,1-2H3,(H,43,44)/b17-16-.
What are the key properties of 8-[(Z)-docos-13-enoyl]oxyicosanoic acid?
8-[(Z)-docos-13-enoyl]oxyicosanoic acid has a molecular weight of 649.10 g/mol, XLogP of 14.23, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(Z)-docos-13-enoyl]oxyicosanoic acid is sourced from PubChem (CID 134784254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).