3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid

C29H54O4 — CID 171117555

IUPAC3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O
InChIInChI=1S/C29H54O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-29(32)33-27(26-28(30)31)24-22-20-18-12-10-8-6-4-2/h13-14,27H,3-12,15-26H2,1-2H3,(H,30,31)/b14-13-
InChIKeyXNAWZDYGJRUUAS-YPKPFQOOSA-N
MW466.75 g/mol
LogP9.16
Rot. Bonds25

About 3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid

3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid (PubChem CID 171117555) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid.

Molecular Properties

Compound Name3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid
PubChem CID171117555
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O
InChIInChI=1S/C29H54O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-29(32)33-27(26-28(30)31)24-22-20-18-12-10-8-6-4-2/h13-14,27H,3-12,15-26H2,1-2H3,(H,30,31)/b14-13-
InChIKeyXNAWZDYGJRUUAS-YPKPFQOOSA-N
XLogP9.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.16
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

3-[(Z)-docos-13-enoyl]oxydodecanoic acid
CID 171117432
3-[(Z)-icos-11-enoyl]oxyhexadecanoic acid
CID 134760037
3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid
CID 134775732
3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
CID 171117594
3-[(Z)-tetradec-7-enoyl]oxydodecanoic acid
CID 171120171
3-[(Z)-nonadec-10-enoyl]oxytridecanoic acid
CID 171117562
(Z)-3-decanoyloxyhexadec-9-enoic acid
CID 171120163
3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid
CID 171117495
3-[(Z)-nonadec-10-enoyl]oxyundecanoic acid
CID 171117603
3-[(Z)-tetradec-9-enoyl]oxydodecanoic acid
CID 171117413
3-[(Z)-dodec-5-enoyl]oxyoctanoic acid
CID 171120168
(3R)-3-dodec-5-enoyloxydecanoic acid
CID 71351193

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid?
The IUPAC name of 3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid (CID 171117555) is 3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid.
What is the SMILES notation for 3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid?
The canonical SMILES for 3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid is CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid?
The InChIKey is XNAWZDYGJRUUAS-YPKPFQOOSA-N. The full InChI is InChI=1S/C29H54O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-29(32)33-27(26-28(30)31)24-22-20-18-12-10-8-6-4-2/h13-14,27H,3-12,15-26H2,1-2H3,(H,30,31)/b14-13-.
What are the key properties of 3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid?
3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid has a molecular weight of 466.75 g/mol, XLogP of 9.16, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid is sourced from PubChem (CID 171117555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).