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

C25H47NO4 — CID 131800913

IUPAC3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h19-20,23H,5-18,21-22H2,1-4H3/b20-19+
InChIKeyYIGBMCKQXUEBKC-FMQUCBEESA-N
MW425.65 g/mol
LogP4.78
Rot. Bonds20

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

3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 131800913) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is 3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID131800913
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Name3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h19-20,23H,5-18,21-22H2,1-4H3/b20-19+
InChIKeyYIGBMCKQXUEBKC-FMQUCBEESA-N
XLogP4.78
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.65
LogP ≤ 54.78
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)-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 3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 131800913) is 3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCCCC/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is YIGBMCKQXUEBKC-FMQUCBEESA-N. The full InChI is InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h19-20,23H,5-18,21-22H2,1-4H3/b20-19+.
What are the key properties of 3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 425.65 g/mol, XLogP of 4.78, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 131800913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).