lithium 1-diethoxyphosphoryl-3-methylbut-2-ene

C9H18LiO3P — CID 134976110

IUPAClithium 1-diethoxyphosphoryl-3-methylbut-2-ene
SMILESCCOP(=O)([CH-]C=C(C)C)OCC.[Li+]
InChIInChI=1S/C9H18O3P.Li/c1-5-11-13(10,12-6-2)8-7-9(3)4;/h7-8H,5-6H2,1-4H3;/q-1;+1
InChIKeyHOVDOVCATYKMLY-UHFFFAOYSA-N
MW212.15 g/mol
LogP0.38
Rot. Bonds6

About lithium 1-diethoxyphosphoryl-3-methylbut-2-ene

lithium 1-diethoxyphosphoryl-3-methylbut-2-ene (PubChem CID 134976110) has the molecular formula C9H18LiO3P and a molecular weight of 212.15 g/mol. Its IUPAC name is lithium 1-diethoxyphosphoryl-3-methylbut-2-ene.

Molecular Properties

Compound Namelithium 1-diethoxyphosphoryl-3-methylbut-2-ene
PubChem CID134976110
Molecular FormulaC9H18LiO3P
Molecular Weight212.15 g/mol
Exact Mass212.12
IUPAC Namelithium 1-diethoxyphosphoryl-3-methylbut-2-ene
SMILESCCOP(=O)([CH-]C=C(C)C)OCC.[Li+]
InChIInChI=1S/C9H18O3P.Li/c1-5-11-13(10,12-6-2)8-7-9(3)4;/h7-8H,5-6H2,1-4H3;/q-1;+1
InChIKeyHOVDOVCATYKMLY-UHFFFAOYSA-N
XLogP0.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.15
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 1-diethoxyphosphoryl-3-methylbut-2-ene?
The IUPAC name of lithium 1-diethoxyphosphoryl-3-methylbut-2-ene (CID 134976110) is lithium 1-diethoxyphosphoryl-3-methylbut-2-ene.
What is the SMILES notation for lithium 1-diethoxyphosphoryl-3-methylbut-2-ene?
The canonical SMILES for lithium 1-diethoxyphosphoryl-3-methylbut-2-ene is CCOP(=O)([CH-]C=C(C)C)OCC.[Li+].
What is the InChIKey of lithium 1-diethoxyphosphoryl-3-methylbut-2-ene?
The InChIKey is HOVDOVCATYKMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3P.Li/c1-5-11-13(10,12-6-2)8-7-9(3)4;/h7-8H,5-6H2,1-4H3;/q-1;+1.
What are the key properties of lithium 1-diethoxyphosphoryl-3-methylbut-2-ene?
lithium 1-diethoxyphosphoryl-3-methylbut-2-ene has a molecular weight of 212.15 g/mol, XLogP of 0.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-diethoxyphosphoryl-3-methylbut-2-ene is sourced from PubChem (CID 134976110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).