3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate

C25H49NO3 — CID 51001818

IUPAC3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(22-25(27)28)23-26(2,3)4/h12-13,24H,5-11,14-23H2,1-4H3/b13-12-
InChIKeyPECGVUMWCCAYRE-SEYXRHQNSA-N
MW411.67 g/mol
LogP5.26
Rot. Bonds21

About 3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate

3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate (PubChem CID 51001818) has the molecular formula C25H49NO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is 3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate
PubChem CID51001818
Molecular FormulaC25H49NO3
Molecular Weight411.67 g/mol
Exact Mass411.37
IUPAC Name3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(22-25(27)28)23-26(2,3)4/h12-13,24H,5-11,14-23H2,1-4H3/b13-12-
InChIKeyPECGVUMWCCAYRE-SEYXRHQNSA-N
XLogP5.26
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hydroxy-4-(trimethylazaniumyl)butanoate;3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-(trimethylazaniumyl)butanoate
CID 174833737
3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate
CID 174998020
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(E)-dodec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961751
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 57353952
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 131800913
(3R)-3-[(Z)-dec-4-enoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169437189
3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 118855868
4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate
CID 156961646
3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962718

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate (CID 51001818) is 3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate is CCCCCCCC/C=C\CCCCCCCCOC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate?
The InChIKey is PECGVUMWCCAYRE-SEYXRHQNSA-N. The full InChI is InChI=1S/C25H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(22-25(27)28)23-26(2,3)4/h12-13,24H,5-11,14-23H2,1-4H3/b13-12-.
What are the key properties of 3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate?
3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate has a molecular weight of 411.67 g/mol, XLogP of 5.26, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 51001818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).