1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane

C11H20Br2Cl2O — CID 159953844

IUPAC1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane
SMILESCC(C)=CCBr.CC1(C)OC1CBr.ClCCl
InChIInChI=1S/C5H9BrO.C5H9Br.CH2Cl2/c1-5(2)4(3-6)7-5;1-5(2)3-4-6;2-1-3/h4H,3H2,1-2H3;3H,4H2,1-2H3;1H2
InChIKeyOCLPAIVPIQHGNA-UHFFFAOYSA-N
MW398.99 g/mol
LogP5.33
Rot. Bonds2

About 1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane

1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane (PubChem CID 159953844) has the molecular formula C11H20Br2Cl2O and a molecular weight of 398.99 g/mol. Its IUPAC name is 1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane.

Molecular Properties

Compound Name1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane
PubChem CID159953844
Molecular FormulaC11H20Br2Cl2O
Molecular Weight398.99 g/mol
Exact Mass395.93
IUPAC Name1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane
SMILESCC(C)=CCBr.CC1(C)OC1CBr.ClCCl
InChIInChI=1S/C5H9BrO.C5H9Br.CH2Cl2/c1-5(2)4(3-6)7-5;1-5(2)3-4-6;2-1-3/h4H,3H2,1-2H3;3H,4H2,1-2H3;1H2
InChIKeyOCLPAIVPIQHGNA-UHFFFAOYSA-N
XLogP5.33
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.99
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 121298365
(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 11783576
3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 168749328
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
(2S)-1-[(2S)-3,3-dimethyloxiran-2-yl]propan-2-ol
CID 102348877
[(2S)-3,3-dimethyloxiran-2-yl]methanol
CID 11105322
(3S)-3-[(3E,7E,11E,13E,15E,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane
CID 163021444
3-(bromomethyl)-2-ethyl-2-methyloxirane
CID 123341978
[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052
(3S)-3-[(3E,7E,11E,15E)-12-ethyl-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane
CID 102315854
[(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate
CID 134995813
(2R,3S)-3-(iodomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 11425969

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane?
The IUPAC name of 1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane (CID 159953844) is 1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane.
What is the SMILES notation for 1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane?
The canonical SMILES for 1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane is CC(C)=CCBr.CC1(C)OC1CBr.ClCCl.
What is the InChIKey of 1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane?
The InChIKey is OCLPAIVPIQHGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO.C5H9Br.CH2Cl2/c1-5(2)4(3-6)7-5;1-5(2)3-4-6;2-1-3/h4H,3H2,1-2H3;3H,4H2,1-2H3;1H2.
What are the key properties of 1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane?
1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane has a molecular weight of 398.99 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbut-2-ene;3-(bromomethyl)-2,2-dimethyloxirane;dichloromethane is sourced from PubChem (CID 159953844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).