3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate

C19H35NO4 — CID 87087952

IUPAC3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h13-14,17H,5-12,15-16H2,1-4H3
InChIKeyOWRLUKFWNGLGIE-UHFFFAOYSA-N
MW341.49 g/mol
LogP2.44
Rot. Bonds14

About 3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate

3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate (PubChem CID 87087952) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is 3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate
PubChem CID87087952
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Name3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h13-14,17H,5-12,15-16H2,1-4H3
InChIKeyOWRLUKFWNGLGIE-UHFFFAOYSA-N
XLogP2.44
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate (CID 87087952) is 3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is OWRLUKFWNGLGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h13-14,17H,5-12,15-16H2,1-4H3.
What are the key properties of 3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate?
3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 341.49 g/mol, XLogP of 2.44, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodec-2-enoyloxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 87087952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).