3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C21H39NO4 — CID 86290032

IUPAC3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h15-16,19H,5-14,17-18H2,1-4H3/b16-15+
InChIKeyBUBHHSHBKWNLLG-FOCLMDBBSA-N
MW369.55 g/mol
LogP3.22
Rot. Bonds16

About 3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 86290032) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is 3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID86290032
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h15-16,19H,5-14,17-18H2,1-4H3/b16-15+
InChIKeyBUBHHSHBKWNLLG-FOCLMDBBSA-N
XLogP3.22
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.22
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
4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate
CID 156961646
3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 131800913
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)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 86290032) is 3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCCCC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is BUBHHSHBKWNLLG-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h15-16,19H,5-14,17-18H2,1-4H3/b16-15+.
What are the key properties of 3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 369.55 g/mol, XLogP of 3.22, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 86290032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).