13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid

C34H64O4 — CID 171042638

IUPAC13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid
SMILESCCCCCC/C=C/CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C34H64O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h10-11,32H,3-9,12-31H2,1-2H3,(H,35,36)/b11-10+
InChIKeyFHXCZZFHUCAQAA-ZHACJKMWSA-N
MW536.88 g/mol
LogP11.11
Rot. Bonds30

About 13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid

13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid (PubChem CID 171042638) has the molecular formula C34H64O4 and a molecular weight of 536.88 g/mol. Its IUPAC name is 13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid.

Molecular Properties

Compound Name13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid
PubChem CID171042638
Molecular FormulaC34H64O4
Molecular Weight536.88 g/mol
Exact Mass536.48
IUPAC Name13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid
SMILESCCCCCC/C=C/CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C34H64O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h10-11,32H,3-9,12-31H2,1-2H3,(H,35,36)/b11-10+
InChIKeyFHXCZZFHUCAQAA-ZHACJKMWSA-N
XLogP11.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.88
LogP ≤ 511.11
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 13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid?
The IUPAC name of 13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid (CID 171042638) is 13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid.
What is the SMILES notation for 13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid?
The canonical SMILES for 13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid is CCCCCC/C=C/CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O.
What is the InChIKey of 13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid?
The InChIKey is FHXCZZFHUCAQAA-ZHACJKMWSA-N. The full InChI is InChI=1S/C34H64O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h10-11,32H,3-9,12-31H2,1-2H3,(H,35,36)/b11-10+.
What are the key properties of 13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid?
13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid has a molecular weight of 536.88 g/mol, XLogP of 11.11, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid is sourced from PubChem (CID 171042638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).