3-methylbut-3-enoxy(phosphonato)phosphinate

C5H9O6P2-3 — CID 153279870

IUPAC3-methylbut-3-enoxy(phosphonato)phosphinate
SMILESC=C(C)CCOP(=O)([O-])P(=O)([O-])[O-]
InChIInChI=1S/C5H12O6P2/c1-5(2)3-4-11-13(9,10)12(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-3
InChIKeyYQNYUKKBTXODEC-UHFFFAOYSA-K
MW227.07 g/mol
LogP-0.65
Rot. Bonds5

About 3-methylbut-3-enoxy(phosphonato)phosphinate

3-methylbut-3-enoxy(phosphonato)phosphinate (PubChem CID 153279870) has the molecular formula C5H9O6P2-3 and a molecular weight of 227.07 g/mol. Its IUPAC name is 3-methylbut-3-enoxy(phosphonato)phosphinate.

Molecular Properties

Compound Name3-methylbut-3-enoxy(phosphonato)phosphinate
PubChem CID153279870
Molecular FormulaC5H9O6P2-3
Molecular Weight227.07 g/mol
Exact Mass226.99
IUPAC Name3-methylbut-3-enoxy(phosphonato)phosphinate
SMILESC=C(C)CCOP(=O)([O-])P(=O)([O-])[O-]
InChIInChI=1S/C5H12O6P2/c1-5(2)3-4-11-13(9,10)12(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-3
InChIKeyYQNYUKKBTXODEC-UHFFFAOYSA-K
XLogP-0.65
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.07
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methylbut-3-enoxy(phosphonato)phosphinate 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

[3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate
CID 155617037
[3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate
CID 135057894
bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate
CID 23615474
[butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate
CID 14086662
potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate
CID 122611569
magnesium bis(bis[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl] phosphate)
CID 122612579
bis(3-methylbut-3-enyl) dodecanedioate
CID 142394349
dilithium;2-(2-methylprop-2-enoyloxy)ethyl phosphate
CID 122611995
[hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen
CID 160632698
carbanylium;bis(methyl-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphinate);dihydroxide
CID 160914633
5-diethoxyphosphoryl-2-methylpent-1-ene
CID 11345027
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enoxy(phosphonato)phosphinate?
The IUPAC name of 3-methylbut-3-enoxy(phosphonato)phosphinate (CID 153279870) is 3-methylbut-3-enoxy(phosphonato)phosphinate.
What is the SMILES notation for 3-methylbut-3-enoxy(phosphonato)phosphinate?
The canonical SMILES for 3-methylbut-3-enoxy(phosphonato)phosphinate is C=C(C)CCOP(=O)([O-])P(=O)([O-])[O-].
What is the InChIKey of 3-methylbut-3-enoxy(phosphonato)phosphinate?
The InChIKey is YQNYUKKBTXODEC-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H12O6P2/c1-5(2)3-4-11-13(9,10)12(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-3.
What are the key properties of 3-methylbut-3-enoxy(phosphonato)phosphinate?
3-methylbut-3-enoxy(phosphonato)phosphinate has a molecular weight of 227.07 g/mol, XLogP of -0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enoxy(phosphonato)phosphinate is sourced from PubChem (CID 153279870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).