2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane

C11H21O3P — CID 57087411

IUPAC2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane
SMILESC=C=COP(=O)(OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C11H21O3P/c1-8-9-13-15(12,11(5,6)7)14-10(2,3)4/h9H,1H2,2-7H3
InChIKeyKACPFMCLBVACSD-UHFFFAOYSA-N
MW232.26 g/mol
LogP4.11
Rot. Bonds3

About 2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane

2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane (PubChem CID 57087411) has the molecular formula C11H21O3P and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane.

Molecular Properties

Compound Name2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane
PubChem CID57087411
Molecular FormulaC11H21O3P
Molecular Weight232.26 g/mol
Exact Mass232.12
IUPAC Name2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane
SMILESC=C=COP(=O)(OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C11H21O3P/c1-8-9-13-15(12,11(5,6)7)14-10(2,3)4/h9H,1H2,2-7H3
InChIKeyKACPFMCLBVACSD-UHFFFAOYSA-N
XLogP4.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane?
The IUPAC name of 2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane (CID 57087411) is 2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane.
What is the SMILES notation for 2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane?
The canonical SMILES for 2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane is C=C=COP(=O)(OC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane?
The InChIKey is KACPFMCLBVACSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O3P/c1-8-9-13-15(12,11(5,6)7)14-10(2,3)4/h9H,1H2,2-7H3.
What are the key properties of 2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane?
2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane has a molecular weight of 232.26 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(propa-1,2-dienoxy)phosphoryl]oxy-2-methylpropane is sourced from PubChem (CID 57087411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).