3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate

C29H45NO4 — CID 57357158

IUPAC3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C29H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h13-24,27H,5-12,25-26H2,1-4H3
InChIKeyMJYGZJOLZBPVBU-UHFFFAOYSA-N
MW471.68 g/mol
LogP5.22
Rot. Bonds19

About 3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate

3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate (PubChem CID 57357158) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is 3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate
PubChem CID57357158
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Name3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C29H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h13-24,27H,5-12,25-26H2,1-4H3
InChIKeyMJYGZJOLZBPVBU-UHFFFAOYSA-N
XLogP5.22
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 55.22
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate with MolForge

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Related Compounds

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-[(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-[(5E,8E,10E,12E,14E)-icosa-5,8,10,12,14-pentaenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962474
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491

Frequently Asked Questions

What is the IUPAC name of 3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate (CID 57357158) is 3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is MJYGZJOLZBPVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h13-24,27H,5-12,25-26H2,1-4H3.
What are the key properties of 3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate?
3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 471.68 g/mol, XLogP of 5.22, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 57357158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).