3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

C25H45NO4 — CID 156962376

IUPAC3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCC/C=C/C=C/CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H45NO4/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/h10-13,23H,5-9,14-22H2,1-4H3/b11-10+,13-12+
InChIKeyJZVGURMYPITFOX-AQASXUMVSA-N
MW423.64 g/mol
LogP4.56
Rot. Bonds19

About 3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962376) has the molecular formula C25H45NO4 and a molecular weight of 423.64 g/mol. Its IUPAC name is 3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156962376
Molecular FormulaC25H45NO4
Molecular Weight423.64 g/mol
Exact Mass423.33
IUPAC Name3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCC/C=C/C=C/CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H45NO4/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/h10-13,23H,5-9,14-22H2,1-4H3/b11-10+,13-12+
InChIKeyJZVGURMYPITFOX-AQASXUMVSA-N
XLogP4.56
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.64
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(E)-dodec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961751
3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962554
3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 51000598
3-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464545
3-[(5E,8E,10E,12E,14E)-icosa-5,8,10,12,14-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962474
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
(3R)-3-[(Z)-dec-4-enoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169437189
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-[(4E,6E)-15-carboxypentadeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962279

Frequently Asked Questions

What is the IUPAC name of 3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156962376) is 3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is JZVGURMYPITFOX-AQASXUMVSA-N. The full InChI is InChI=1S/C25H45NO4/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/h10-13,23H,5-9,14-22H2,1-4H3/b11-10+,13-12+.
What are the key properties of 3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 423.64 g/mol, XLogP of 4.56, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).