[(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium

C22H40NO4+ — CID 147520256

IUPAC[(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium
SMILESC/C=C(\CCC)C(=O)OC(C)(C)CCOC(C)(C)C(=O)/C(C)=C/[N+](C)(C)C
InChIInChI=1S/C22H40NO4/c1-11-13-18(12-2)20(25)27-21(4,5)14-15-26-22(6,7)19(24)17(3)16-23(8,9)10/h12,16H,11,13-15H2,1-10H3/q+1/b17-16+,18-12+
InChIKeyAJFXVGDBWDSWRX-QKOXZUTBSA-N
MW382.57 g/mol
LogP4.42
Rot. Bonds11

About [(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium

[(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium (PubChem CID 147520256) has the molecular formula C22H40NO4+ and a molecular weight of 382.57 g/mol. Its IUPAC name is [(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium
PubChem CID147520256
Molecular FormulaC22H40NO4+
Molecular Weight382.57 g/mol
Exact Mass382.30
IUPAC Name[(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium
SMILESC/C=C(\CCC)C(=O)OC(C)(C)CCOC(C)(C)C(=O)/C(C)=C/[N+](C)(C)C
InChIInChI=1S/C22H40NO4/c1-11-13-18(12-2)20(25)27-21(4,5)14-15-26-22(6,7)19(24)17(3)16-23(8,9)10/h12,16H,11,13-15H2,1-10H3/q+1/b17-16+,18-12+
InChIKeyAJFXVGDBWDSWRX-QKOXZUTBSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium?
The IUPAC name of [(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium (CID 147520256) is [(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium.
What is the SMILES notation for [(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium?
The canonical SMILES for [(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium is C/C=C(\CCC)C(=O)OC(C)(C)CCOC(C)(C)C(=O)/C(C)=C/[N+](C)(C)C.
What is the InChIKey of [(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium?
The InChIKey is AJFXVGDBWDSWRX-QKOXZUTBSA-N. The full InChI is InChI=1S/C22H40NO4/c1-11-13-18(12-2)20(25)27-21(4,5)14-15-26-22(6,7)19(24)17(3)16-23(8,9)10/h12,16H,11,13-15H2,1-10H3/q+1/b17-16+,18-12+.
What are the key properties of [(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium?
[(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium has a molecular weight of 382.57 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[3-[(2E)-2-ethylidenepentanoyl]oxy-3-methylbutoxy]-2,4-dimethyl-3-oxopent-1-enyl]-trimethylazanium is sourced from PubChem (CID 147520256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).