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

C16H29NO4 — CID 156962718

IUPAC3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCC/C=C/CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C16H29NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h9-10,14H,5-8,11-13H2,1-4H3/b10-9+
InChIKeyWSHQRVRWJPITFV-MDZDMXLPSA-N
MW299.41 g/mol
LogP1.27
Rot. Bonds11

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

3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962718) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156962718
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCC/C=C/CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C16H29NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h9-10,14H,5-8,11-13H2,1-4H3/b10-9+
InChIKeyWSHQRVRWJPITFV-MDZDMXLPSA-N
XLogP1.27
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.27
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-[(E)-non-3-enoyl]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

(3R)-3-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 171117727
3-dodec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 139947491
3-[(E)-dodec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961751
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-tetradec-5-enoyloxy-4-(trimethylazaniumyl)butanoate
CID 57353952
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
(3R)-3-[(Z)-dec-4-enoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169437189
3-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 71464545
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-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962376

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156962718) is 3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCC/C=C/CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is WSHQRVRWJPITFV-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H29NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h9-10,14H,5-8,11-13H2,1-4H3/b10-9+.
What are the key properties of 3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 299.41 g/mol, XLogP of 1.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-non-3-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).