[(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium

C15H33NO3P+ — CID 10971072

IUPAC[(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium
SMILESC/C=C/C[N+](CC)(CC)CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C15H33NO3P/c1-8-11-12-16(9-2,10-3)13-20(17,18-14(4)5)19-15(6)7/h8,11,14-15H,9-10,12-13H2,1-7H3/q+1/b11-8+
InChIKeyBOMMBHLWWROSMC-DHZHZOJOSA-N
MW306.41 g/mol
LogP4.42
Rot. Bonds10

About [(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium

[(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium (PubChem CID 10971072) has the molecular formula C15H33NO3P+ and a molecular weight of 306.41 g/mol. Its IUPAC name is [(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium.

Molecular Properties

Compound Name[(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium
PubChem CID10971072
Molecular FormulaC15H33NO3P+
Molecular Weight306.41 g/mol
Exact Mass306.22
IUPAC Name[(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium
SMILESC/C=C/C[N+](CC)(CC)CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C15H33NO3P/c1-8-11-12-16(9-2,10-3)13-20(17,18-14(4)5)19-15(6)7/h8,11,14-15H,9-10,12-13H2,1-7H3/q+1/b11-8+
InChIKeyBOMMBHLWWROSMC-DHZHZOJOSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium 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)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium?
The IUPAC name of [(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium (CID 10971072) is [(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium.
What is the SMILES notation for [(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium?
The canonical SMILES for [(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium is C/C=C/C[N+](CC)(CC)CP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of [(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium?
The InChIKey is BOMMBHLWWROSMC-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H33NO3P/c1-8-11-12-16(9-2,10-3)13-20(17,18-14(4)5)19-15(6)7/h8,11,14-15H,9-10,12-13H2,1-7H3/q+1/b11-8+.
What are the key properties of [(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium?
[(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium has a molecular weight of 306.41 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl]-[di(propan-2-yloxy)phosphorylmethyl]-diethylazanium is sourced from PubChem (CID 10971072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).