1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one

C12H21O4P — CID 91442234

IUPAC1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one
SMILESCC=CCOP(=O)(OCC=CC)C(=O)C(C)C
InChIInChI=1S/C12H21O4P/c1-5-7-9-15-17(14,12(13)11(3)4)16-10-8-6-2/h5-8,11H,9-10H2,1-4H3
InChIKeyYDKCYJMTWWEIOR-UHFFFAOYSA-N
MW260.27 g/mol
LogP3.55
Rot. Bonds8

About 1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one

1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one (PubChem CID 91442234) has the molecular formula C12H21O4P and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one.

Molecular Properties

Compound Name1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one
PubChem CID91442234
Molecular FormulaC12H21O4P
Molecular Weight260.27 g/mol
Exact Mass260.12
IUPAC Name1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one
SMILESCC=CCOP(=O)(OCC=CC)C(=O)C(C)C
InChIInChI=1S/C12H21O4P/c1-5-7-9-15-17(14,12(13)11(3)4)16-10-8-6-2/h5-8,11H,9-10H2,1-4H3
InChIKeyYDKCYJMTWWEIOR-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one 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

1-[bis(2,2-dimethylpropoxy)phosphoryl]-2-methylpropan-1-one
CID 23002211
1-difluorophosphoryloxybut-2-ene
CID 130422729
[(E)-but-2-enyl] diethoxyphosphorylformate
CID 122649345
[(E)-but-2-enyl] (3R)-3-hydroxybutanoate
CID 139893647
but-2-enyl 2-methylbutanoate
CID 3024251
(E)-1-[[(E)-but-2-enoxy]-prop-2-enylphosphoryl]oxybut-2-ene
CID 11009764
[(E)-but-2-enyl] 2,2-dibromoacetate
CID 19833073
1-(1-chloroethoxy)but-2-ene
CID 91247545
2-but-2-enoxypropanehydrazide
CID 76999476
[(E)-but-2-enyl] hydrogen sulfite
CID 87156182
1-bis(prop-2-enoxy)phosphorylprop-2-en-1-one
CID 141060498
1-but-2-enoxy-3,4-dimethylhexan-2-one
CID 76672886

Frequently Asked Questions

What is the IUPAC name of 1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one?
The IUPAC name of 1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one (CID 91442234) is 1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one.
What is the SMILES notation for 1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one?
The canonical SMILES for 1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one is CC=CCOP(=O)(OCC=CC)C(=O)C(C)C.
What is the InChIKey of 1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one?
The InChIKey is YDKCYJMTWWEIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O4P/c1-5-7-9-15-17(14,12(13)11(3)4)16-10-8-6-2/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one?
1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one has a molecular weight of 260.27 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one is sourced from PubChem (CID 91442234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).