diethoxy(oxo)phosphanium;penta-1,3-diene

C9H18O3P+ — CID 159472669

IUPACdiethoxy(oxo)phosphanium;penta-1,3-diene
SMILESC=CC=CC.CCO[P+](=O)OCC
InChIInChI=1S/C5H8.C4H10O3P/c1-3-5-4-2;1-3-6-8(5)7-4-2/h3-5H,1H2,2H3;3-4H2,1-2H3/q;+1
InChIKeyHYSQPOBYXPLWTK-UHFFFAOYSA-N
MW205.21 g/mol
LogP3.47
Rot. Bonds5

About diethoxy(oxo)phosphanium;penta-1,3-diene

diethoxy(oxo)phosphanium;penta-1,3-diene (PubChem CID 159472669) has the molecular formula C9H18O3P+ and a molecular weight of 205.21 g/mol. Its IUPAC name is diethoxy(oxo)phosphanium;penta-1,3-diene.

Molecular Properties

Compound Namediethoxy(oxo)phosphanium;penta-1,3-diene
PubChem CID159472669
Molecular FormulaC9H18O3P+
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Namediethoxy(oxo)phosphanium;penta-1,3-diene
SMILESC=CC=CC.CCO[P+](=O)OCC
InChIInChI=1S/C5H8.C4H10O3P/c1-3-5-4-2;1-3-6-8(5)7-4-2/h3-5H,1H2,2H3;3-4H2,1-2H3/q;+1
InChIKeyHYSQPOBYXPLWTK-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze diethoxy(oxo)phosphanium;penta-1,3-diene 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

Diethyl 2-butenylphosphonate, predominantly trans
CID 10943314
Diethyl buta-1,3-dien-2-ylphosphonate
CID 12482372
[(E)-but-2-enyl] diethyl phosphate
CID 11052833
(1E)-1-diethoxyphosphoryl-buta-1,3-diene
CID 11446819
Diethyl 2-butenephosphonate
CID 23280288
1-Diethoxyphosphorylbuta-1,3-diene
CID 53722915
(1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene
CID 10776355
3-Diethoxyphosphoryl-4-methylpenta-1,3-diene
CID 11106827
(2E,4E)-1-diethoxyphosphorylhexa-2,4-diene
CID 11816810
(E)-2-diethoxyphosphorylbut-2-ene
CID 12586020
Diethyl (z)-crotylphosphonate
CID 12602233
diethyl [(3E)-penta-1,3-dien-2-yl] phosphate
CID 13664603

Frequently Asked Questions

What is the IUPAC name of diethoxy(oxo)phosphanium;penta-1,3-diene?
The IUPAC name of diethoxy(oxo)phosphanium;penta-1,3-diene (CID 159472669) is diethoxy(oxo)phosphanium;penta-1,3-diene.
What is the SMILES notation for diethoxy(oxo)phosphanium;penta-1,3-diene?
The canonical SMILES for diethoxy(oxo)phosphanium;penta-1,3-diene is C=CC=CC.CCO[P+](=O)OCC.
What is the InChIKey of diethoxy(oxo)phosphanium;penta-1,3-diene?
The InChIKey is HYSQPOBYXPLWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.C4H10O3P/c1-3-5-4-2;1-3-6-8(5)7-4-2/h3-5H,1H2,2H3;3-4H2,1-2H3/q;+1.
What are the key properties of diethoxy(oxo)phosphanium;penta-1,3-diene?
diethoxy(oxo)phosphanium;penta-1,3-diene has a molecular weight of 205.21 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy(oxo)phosphanium;penta-1,3-diene is sourced from PubChem (CID 159472669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).