(4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C19H35NO4 — CID 53481671

IUPAC(4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC/C=C/C(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(20(2,3)4)15-16-18(21)22/h13-14,17H,5-12,15-16H2,1-4H3/b14-13+/t17-/m0/s1
InChIKeyJEOZLTJHDSKQIT-CLVCIHKQSA-N
MW341.49 g/mol
LogP2.79
Rot. Bonds14

About (4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

(4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 53481671) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is (4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID53481671
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Name(4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC/C=C/C(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(20(2,3)4)15-16-18(21)22/h13-14,17H,5-12,15-16H2,1-4H3/b14-13+/t17-/m0/s1
InChIKeyJEOZLTJHDSKQIT-CLVCIHKQSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 53481671) is (4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCC/C=C/C(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C.
What is the InChIKey of (4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is JEOZLTJHDSKQIT-CLVCIHKQSA-N. The full InChI is InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(20(2,3)4)15-16-18(21)22/h13-14,17H,5-12,15-16H2,1-4H3/b14-13+/t17-/m0/s1.
What are the key properties of (4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
(4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 341.49 g/mol, XLogP of 2.79, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E)-dodec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 53481671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).