(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid

C54H98O6 — CID 167334559

IUPAC(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(C/C=C/CCCCCCCC(=O)OC(C/C=C/CCCCCCCC(=O)O)CCCCCC)CCCCCC
InChIInChI=1S/C54H98O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-29-34-41-48-53(57)59-51(44-37-12-9-6-3)46-39-32-27-23-25-30-35-42-49-54(58)60-50(43-36-11-8-5-2)45-38-31-26-22-24-28-33-40-47-52(55)56/h17-18,31-32,38-39,50-51H,4-16,19-30,33-37,40-49H2,1-3H3,(H,55,56)/b18-17+,38-31+,39-32+
InChIKeyRHNOLUPKZQYASF-KASARSNASA-N
MW843.37 g/mol
LogP17.23
Rot. Bonds47

About (E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid

(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid (PubChem CID 167334559) has the molecular formula C54H98O6 and a molecular weight of 843.37 g/mol. Its IUPAC name is (E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
PubChem CID167334559
Molecular FormulaC54H98O6
Molecular Weight843.37 g/mol
Exact Mass842.74
IUPAC Name(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(C/C=C/CCCCCCCC(=O)OC(C/C=C/CCCCCCCC(=O)O)CCCCCC)CCCCCC
InChIInChI=1S/C54H98O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-29-34-41-48-53(57)59-51(44-37-12-9-6-3)46-39-32-27-23-25-30-35-42-49-54(58)60-50(43-36-11-8-5-2)45-38-31-26-22-24-28-33-40-47-52(55)56/h17-18,31-32,38-39,50-51H,4-16,19-30,33-37,40-49H2,1-3H3,(H,55,56)/b18-17+,38-31+,39-32+
InChIKeyRHNOLUPKZQYASF-KASARSNASA-N
XLogP17.23
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.37
LogP ≤ 517.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid with MolForge

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Related Compounds

(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724
7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134720726
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
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

Frequently Asked Questions

What is the IUPAC name of (E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid?
The IUPAC name of (E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid (CID 167334559) is (E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid.
What is the SMILES notation for (E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid?
The canonical SMILES for (E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid is CCCCCCCC/C=C/CCCCCCCC(=O)OC(C/C=C/CCCCCCCC(=O)OC(C/C=C/CCCCCCCC(=O)O)CCCCCC)CCCCCC.
What is the InChIKey of (E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid?
The InChIKey is RHNOLUPKZQYASF-KASARSNASA-N. The full InChI is InChI=1S/C54H98O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-29-34-41-48-53(57)59-51(44-37-12-9-6-3)46-39-32-27-23-25-30-35-42-49-54(58)60-50(43-36-11-8-5-2)45-38-31-26-22-24-28-33-40-47-52(55)56/h17-18,31-32,38-39,50-51H,4-16,19-30,33-37,40-49H2,1-3H3,(H,55,56)/b18-17+,38-31+,39-32+.
What are the key properties of (E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid?
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid has a molecular weight of 843.37 g/mol, XLogP of 17.23, 47 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid is sourced from PubChem (CID 167334559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).