2-(4-chlorobutyl)oxirane

C6H11ClO — CID 11263518

IUPAC2-(4-chlorobutyl)oxirane
SMILESClCCCCC1CO1
InChIInChI=1S/C6H11ClO/c7-4-2-1-3-6-5-8-6/h6H,1-5H2
InChIKeyVOUIEAZSNLLDLK-UHFFFAOYSA-N
MW134.61 g/mol
LogP1.79
Rot. Bonds4

About 2-(4-chlorobutyl)oxirane

2-(4-chlorobutyl)oxirane (PubChem CID 11263518) has the molecular formula C6H11ClO and a molecular weight of 134.61 g/mol. Its IUPAC name is 2-(4-chlorobutyl)oxirane.

Molecular Properties

Compound Name2-(4-chlorobutyl)oxirane
PubChem CID11263518
Molecular FormulaC6H11ClO
Molecular Weight134.61 g/mol
Exact Mass134.05
IUPAC Name2-(4-chlorobutyl)oxirane
SMILESClCCCCC1CO1
InChIInChI=1S/C6H11ClO/c7-4-2-1-3-6-5-8-6/h6H,1-5H2
InChIKeyVOUIEAZSNLLDLK-UHFFFAOYSA-N
XLogP1.79
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.61
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-chlorobutyl)oxirane?
The IUPAC name of 2-(4-chlorobutyl)oxirane (CID 11263518) is 2-(4-chlorobutyl)oxirane.
What is the SMILES notation for 2-(4-chlorobutyl)oxirane?
The canonical SMILES for 2-(4-chlorobutyl)oxirane is ClCCCCC1CO1.
What is the InChIKey of 2-(4-chlorobutyl)oxirane?
The InChIKey is VOUIEAZSNLLDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO/c7-4-2-1-3-6-5-8-6/h6H,1-5H2.
What are the key properties of 2-(4-chlorobutyl)oxirane?
2-(4-chlorobutyl)oxirane has a molecular weight of 134.61 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)oxirane is sourced from PubChem (CID 11263518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).