1-diethoxyphosphoryl-3-methylbut-1-ene

C9H19O3P — CID 71407469

IUPAC1-diethoxyphosphoryl-3-methylbut-1-ene
SMILESCCOP(=O)(C=CC(C)C)OCC
InChIInChI=1S/C9H19O3P/c1-5-11-13(10,12-6-2)8-7-9(3)4/h7-9H,5-6H2,1-4H3
InChIKeyWGXWDHJJQNBTTJ-UHFFFAOYSA-N
MW206.22 g/mol
LogP3.42
Rot. Bonds6

About 1-diethoxyphosphoryl-3-methylbut-1-ene

1-diethoxyphosphoryl-3-methylbut-1-ene (PubChem CID 71407469) has the molecular formula C9H19O3P and a molecular weight of 206.22 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3-methylbut-1-ene.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3-methylbut-1-ene
PubChem CID71407469
Molecular FormulaC9H19O3P
Molecular Weight206.22 g/mol
Exact Mass206.11
IUPAC Name1-diethoxyphosphoryl-3-methylbut-1-ene
SMILESCCOP(=O)(C=CC(C)C)OCC
InChIInChI=1S/C9H19O3P/c1-5-11-13(10,12-6-2)8-7-9(3)4/h7-9H,5-6H2,1-4H3
InChIKeyWGXWDHJJQNBTTJ-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-diethoxyphosphoryl-3-methylbut-1-ene 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

N-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]acetamide
CID 15270678
1-diethoxyphosphoryl-3,7-dimethylocta-1,6-diene
CID 123175625
CID 134857162
CID 134857162
2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene
CID 71606180
(1E,3E)-1-diethoxyphosphoryl-3-ethylpenta-1,3-diene
CID 139664435
(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol
CID 15453808
(1E,3E)-1-diethoxyphosphorylhexa-1,3-diene
CID 13450210
[(E)-2-diethoxyphosphorylethenoxy]-trimethylsilane
CID 23415625
(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one
CID 163323388
(E)-1-diethoxyphosphoryl-5-phenylpent-1-en-3-amine
CID 20683659
diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate
CID 12063547
1-diethoxyphosphoryl-3-methyl-3-nitrosobut-1-ene
CID 174930792

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3-methylbut-1-ene?
The IUPAC name of 1-diethoxyphosphoryl-3-methylbut-1-ene (CID 71407469) is 1-diethoxyphosphoryl-3-methylbut-1-ene.
What is the SMILES notation for 1-diethoxyphosphoryl-3-methylbut-1-ene?
The canonical SMILES for 1-diethoxyphosphoryl-3-methylbut-1-ene is CCOP(=O)(C=CC(C)C)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3-methylbut-1-ene?
The InChIKey is WGXWDHJJQNBTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O3P/c1-5-11-13(10,12-6-2)8-7-9(3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-diethoxyphosphoryl-3-methylbut-1-ene?
1-diethoxyphosphoryl-3-methylbut-1-ene has a molecular weight of 206.22 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3-methylbut-1-ene is sourced from PubChem (CID 71407469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).