3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

C25H45NO4 — CID 156962380

IUPAC3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCC/C=C/C=C/C(=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/h17-20,23H,5-16,21-22H2,1-4H3/b18-17+,20-19+
InChIKeyFUDZPSAPZLYOMT-GHPQSQKNSA-N
MW423.64 g/mol
LogP4.56
Rot. Bonds19

About 3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962380) has the molecular formula C25H45NO4 and a molecular weight of 423.64 g/mol. Its IUPAC name is 3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156962380
Molecular FormulaC25H45NO4
Molecular Weight423.64 g/mol
Exact Mass423.33
IUPAC Name3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCC/C=C/C=C/C(=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/h17-20,23H,5-16,21-22H2,1-4H3/b18-17+,20-19+
InChIKeyFUDZPSAPZLYOMT-GHPQSQKNSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(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-[(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-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 86290032
[3-carboxy-2-[(2E,4E)-hexadeca-2,4-dienoyl]oxypropyl]-trimethylazanium
CID 156962270
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962376
3-tetradeca-3,5-dienoxy-4-(trimethylazaniumyl)butanoate
CID 174998020
3-[(4E,6E)-2-hydroxytetradeca-4,6-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962094
3-[(E)-dodec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961751
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156962380) is 3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCC/C=C/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is FUDZPSAPZLYOMT-GHPQSQKNSA-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/h17-20,23H,5-16,21-22H2,1-4H3/b18-17+,20-19+.
What are the key properties of 3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(2E,4E)-octadeca-2,4-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-[(2E,4E)-octadeca-2,4-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).