4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate

C18H33NO4 — CID 156961646

IUPAC4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate
SMILESCCCCCCCC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C18H33NO4/c1-5-6-7-8-9-10-11-12-13-18(22)23-16(14-17(20)21)15-19(2,3)4/h12-13,16H,5-11,14-15H2,1-4H3/b13-12+
InChIKeyFVOVZEONZTWNTC-OUKQBFOZSA-N
MW327.47 g/mol
LogP2.05
Rot. Bonds13

About 4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate

4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate (PubChem CID 156961646) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate.

Molecular Properties

Compound Name4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate
PubChem CID156961646
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate
SMILESCCCCCCCC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C18H33NO4/c1-5-6-7-8-9-10-11-12-13-18(22)23-16(14-17(20)21)15-19(2,3)4/h12-13,16H,5-11,14-15H2,1-4H3/b13-12+
InChIKeyFVOVZEONZTWNTC-OUKQBFOZSA-N
XLogP2.05
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.05
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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Related Compounds

3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 118855868
3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 131800913
3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 86290032
3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962380
(3R)-3-[(2E,4E)-tetradeca-2,4-dienoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169446041
3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate
CID 57357158
[3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium
CID 156962714
[(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium
CID 88861957
3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 57353952
3-[(E)-dodec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961751
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552

Frequently Asked Questions

What is the IUPAC name of 4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate?
The IUPAC name of 4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate (CID 156961646) is 4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate.
What is the SMILES notation for 4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate?
The canonical SMILES for 4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate is CCCCCCCC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate?
The InChIKey is FVOVZEONZTWNTC-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H33NO4/c1-5-6-7-8-9-10-11-12-13-18(22)23-16(14-17(20)21)15-19(2,3)4/h12-13,16H,5-11,14-15H2,1-4H3/b13-12+.
What are the key properties of 4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate?
4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate has a molecular weight of 327.47 g/mol, XLogP of 2.05, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate is sourced from PubChem (CID 156961646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).