3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

C33H61NO4 — CID 156962554

IUPAC3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C33H61NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h13-14,16-17,31H,5-12,15,18-30H2,1-4H3/b14-13+,17-16+
InChIKeyMWKXNXCYWIZFMV-VLDVYECUSA-N
MW535.85 g/mol
LogP7.68
Rot. Bonds27

About 3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962554) has the molecular formula C33H61NO4 and a molecular weight of 535.85 g/mol. Its IUPAC name is 3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156962554
Molecular FormulaC33H61NO4
Molecular Weight535.85 g/mol
Exact Mass535.46
IUPAC Name3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C33H61NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h13-14,16-17,31H,5-12,15,18-30H2,1-4H3/b14-13+,17-16+
InChIKeyMWKXNXCYWIZFMV-VLDVYECUSA-N
XLogP7.68
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.85
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 57353952
3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464594
3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962547
(3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 171117727
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962376
3-[(5E,8E,10E,12E,14E)-icosa-5,8,10,12,14-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962474
(3R)-3-[(Z)-dec-4-enoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169437189
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558

Frequently Asked Questions

What is the IUPAC name of 3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156962554) is 3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is MWKXNXCYWIZFMV-VLDVYECUSA-N. The full InChI is InChI=1S/C33H61NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h13-14,16-17,31H,5-12,15,18-30H2,1-4H3/b14-13+,17-16+.
What are the key properties of 3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 535.85 g/mol, XLogP of 7.68, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13E,16E)-hexacosa-13,16-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).