4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate

C17H33NO3 — CID 177383924

IUPAC4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate
SMILESCCC/C=C/CC(O)C[N+](CC)(CC)CCC(C)C(=O)[O-]
InChIInChI=1S/C17H33NO3/c1-5-8-9-10-11-16(19)14-18(6-2,7-3)13-12-15(4)17(20)21/h9-10,15-16,19H,5-8,11-14H2,1-4H3/b10-9+
InChIKeyLLPBGIMHLMEENV-MDZDMXLPSA-N
MW299.46 g/mol
LogP1.73
Rot. Bonds12

About 4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate

4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate (PubChem CID 177383924) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate.

Molecular Properties

Compound Name4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate
PubChem CID177383924
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Name4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate
SMILESCCC/C=C/CC(O)C[N+](CC)(CC)CCC(C)C(=O)[O-]
InChIInChI=1S/C17H33NO3/c1-5-8-9-10-11-16(19)14-18(6-2,7-3)13-12-15(4)17(20)21/h9-10,15-16,19H,5-8,11-14H2,1-4H3/b10-9+
InChIKeyLLPBGIMHLMEENV-MDZDMXLPSA-N
XLogP1.73
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate 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

2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate
CID 177423350
2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
CID 101276751
5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate
CID 177447355
5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate
CID 177495924
3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate
CID 177467264
4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate
CID 177454191
4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702
4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
CID 177456394
trisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate
CID 173208090
3-[bis(2-carboxypropyl)-[(E)-tricos-19-enyl]azaniumyl]-2-methylpropanoate
CID 177471504
calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate)
CID 101281048
1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium
CID 101276791

Frequently Asked Questions

What is the IUPAC name of 4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate?
The IUPAC name of 4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate (CID 177383924) is 4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate.
What is the SMILES notation for 4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate?
The canonical SMILES for 4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate is CCC/C=C/CC(O)C[N+](CC)(CC)CCC(C)C(=O)[O-].
What is the InChIKey of 4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate?
The InChIKey is LLPBGIMHLMEENV-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H33NO3/c1-5-8-9-10-11-16(19)14-18(6-2,7-3)13-12-15(4)17(20)21/h9-10,15-16,19H,5-8,11-14H2,1-4H3/b10-9+.
What are the key properties of 4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate?
4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate has a molecular weight of 299.46 g/mol, XLogP of 1.73, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate is sourced from PubChem (CID 177383924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).