2-butyl-3-chloro-2-methyloxirane

C7H13ClO — CID 141187882

IUPAC2-butyl-3-chloro-2-methyloxirane
SMILESCCCCC1(C)OC1Cl
InChIInChI=1S/C7H13ClO/c1-3-4-5-7(2)6(8)9-7/h6H,3-5H2,1-2H3
InChIKeyJUQYLCXGJCVFGI-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.53
Rot. Bonds3

About 2-butyl-3-chloro-2-methyloxirane

2-butyl-3-chloro-2-methyloxirane (PubChem CID 141187882) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is 2-butyl-3-chloro-2-methyloxirane.

Molecular Properties

Compound Name2-butyl-3-chloro-2-methyloxirane
PubChem CID141187882
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name2-butyl-3-chloro-2-methyloxirane
SMILESCCCCC1(C)OC1Cl
InChIInChI=1S/C7H13ClO/c1-3-4-5-7(2)6(8)9-7/h6H,3-5H2,1-2H3
InChIKeyJUQYLCXGJCVFGI-UHFFFAOYSA-N
XLogP2.53
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.63
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-chloro-2-methyloxirane?
The IUPAC name of 2-butyl-3-chloro-2-methyloxirane (CID 141187882) is 2-butyl-3-chloro-2-methyloxirane.
What is the SMILES notation for 2-butyl-3-chloro-2-methyloxirane?
The canonical SMILES for 2-butyl-3-chloro-2-methyloxirane is CCCCC1(C)OC1Cl.
What is the InChIKey of 2-butyl-3-chloro-2-methyloxirane?
The InChIKey is JUQYLCXGJCVFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c1-3-4-5-7(2)6(8)9-7/h6H,3-5H2,1-2H3.
What are the key properties of 2-butyl-3-chloro-2-methyloxirane?
2-butyl-3-chloro-2-methyloxirane has a molecular weight of 148.63 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-chloro-2-methyloxirane is sourced from PubChem (CID 141187882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).