2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol

C22H40O6 — CID 158603938

IUPAC2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)OC.C=CC(C)(COC(C)(C=C)CO)OC.C=CC1(C)CO1
InChIInChI=1S/C11H20O3.C6H12O2.C5H8O/c1-6-10(3,8-12)14-9-11(4,7-2)13-5;1-4-6(2,5-7)8-3;1-3-5(2)4-6-5/h6-7,12H,1-2,8-9H2,3-5H3;4,7H,1,5H2,2-3H3;3H,1,4H2,2H3
InChIKeyHVZDNEJJNLLGNB-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.06
Rot. Bonds11

About 2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol

2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol (PubChem CID 158603938) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol
PubChem CID158603938
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Name2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)OC.C=CC(C)(COC(C)(C=C)CO)OC.C=CC1(C)CO1
InChIInChI=1S/C11H20O3.C6H12O2.C5H8O/c1-6-10(3,8-12)14-9-11(4,7-2)13-5;1-4-6(2,5-7)8-3;1-3-5(2)4-6-5/h6-7,12H,1-2,8-9H2,3-5H3;4,7H,1,5H2,2-3H3;3H,1,4H2,2H3
InChIKeyHVZDNEJJNLLGNB-UHFFFAOYSA-N
XLogP3.06
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-Methyl-2-(2-methylprop-2-enoxy)but-3-en-1-ol
CID 164680423
2-[2-(2-Ethenyl-2-ethoxybut-3-enoxy)ethoxy]ethanol
CID 18471408
1-Hydroxy-2-tert-butoxy-3-butene
CID 19025070
2-(2-Hydroxyethoxy)ethanol;3-methyl-3-(2-methylbut-3-en-2-yloxy)but-1-ene
CID 20269758
2-(2-Methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol
CID 20697415
2-But-3-enoxy-2-methylbut-3-en-1-ol
CID 20697430
2-[2-(2-Ethenyl-2-methoxybut-3-enoxy)ethoxy]ethanol
CID 87222110
2-Ethenyl-2-[3-(hydroxymethyl)penta-1,4-dien-3-yloxy]but-3-en-1-ol
CID 87835530
(2R)-2-but-3-enoxy-2-methylbut-3-en-1-ol
CID 89686470
2-Ethenyl-2-methyloxirane;2-(2-hydroxybut-3-enoxy)-2-methylbut-3-en-1-ol;2-methylbut-3-ene-1,2-diol
CID 157083568
2-Ethenyl-2-methyloxirane;2-methylbut-3-ene-1,2-diol
CID 157265227
2-Ethenyloxirane;2-methoxybut-3-en-1-ol;2-(2-methoxybut-3-enoxy)but-3-en-1-ol
CID 161481650

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol?
The IUPAC name of 2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol (CID 158603938) is 2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol.
What is the SMILES notation for 2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol?
The canonical SMILES for 2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol is C=CC(C)(CO)OC.C=CC(C)(COC(C)(C=C)CO)OC.C=CC1(C)CO1.
What is the InChIKey of 2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol?
The InChIKey is HVZDNEJJNLLGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3.C6H12O2.C5H8O/c1-6-10(3,8-12)14-9-11(4,7-2)13-5;1-4-6(2,5-7)8-3;1-3-5(2)4-6-5/h6-7,12H,1-2,8-9H2,3-5H3;4,7H,1,5H2,2-3H3;3H,1,4H2,2H3.
What are the key properties of 2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol?
2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol has a molecular weight of 400.56 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-methyloxirane;2-methoxy-2-methylbut-3-en-1-ol;2-(2-methoxy-2-methylbut-3-enoxy)-2-methylbut-3-en-1-ol is sourced from PubChem (CID 158603938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).