3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C33H63NO4 — CID 156962552

IUPAC3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C33H63NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h12-13,31H,5-11,14-30H2,1-4H3/b13-12+
InChIKeyIEXHCKQROJJVJL-OUKQBFOZSA-N
MW537.87 g/mol
LogP7.90
Rot. Bonds28

About 3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962552) has the molecular formula C33H63NO4 and a molecular weight of 537.87 g/mol. Its IUPAC name is 3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156962552
Molecular FormulaC33H63NO4
Molecular Weight537.87 g/mol
Exact Mass537.48
IUPAC Name3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C33H63NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h12-13,31H,5-11,14-30H2,1-4H3/b13-12+
InChIKeyIEXHCKQROJJVJL-OUKQBFOZSA-N
XLogP7.90
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.87
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(E)-dodec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961751
3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 57353952
3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962554
3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 51000598
3-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464545
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962376
(3R)-3-[(Z)-dec-4-enoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169437189
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962718
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156962552) is 3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is IEXHCKQROJJVJL-OUKQBFOZSA-N. The full InChI is InChI=1S/C33H63NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h12-13,31H,5-11,14-30H2,1-4H3/b13-12+.
What are the key properties of 3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 537.87 g/mol, XLogP of 7.90, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).