5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid

C34H64O4 — CID 126456524

IUPAC5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C34H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31H2,1-2H3,(H,35,36)/b15-13-
InChIKeyHADGPAWFBKHJNM-SQFISAMPSA-N
MW536.88 g/mol
LogP11.11
Rot. Bonds30

About 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid

5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid (PubChem CID 126456524) has the molecular formula C34H64O4 and a molecular weight of 536.88 g/mol. Its IUPAC name is 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid.

Molecular Properties

Compound Name5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid
PubChem CID126456524
Molecular FormulaC34H64O4
Molecular Weight536.88 g/mol
Exact Mass536.48
IUPAC Name5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C34H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31H2,1-2H3,(H,35,36)/b15-13-
InChIKeyHADGPAWFBKHJNM-SQFISAMPSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid?
The IUPAC name of 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid (CID 126456524) is 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid.
What is the SMILES notation for 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid?
The canonical SMILES for 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid is CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid?
The InChIKey is HADGPAWFBKHJNM-SQFISAMPSA-N. The full InChI is InChI=1S/C34H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31H2,1-2H3,(H,35,36)/b15-13-.
What are the key properties of 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid?
5-[(Z)-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 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid is sourced from PubChem (CID 126456524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).