4-chlorobut-2-enoxymethylcyclopropane

C8H13ClO — CID 77051110

IUPAC4-chlorobut-2-enoxymethylcyclopropane
SMILESClCC=CCOCC1CC1
InChIInChI=1S/C8H13ClO/c9-5-1-2-6-10-7-8-3-4-8/h1-2,8H,3-7H2
InChIKeyJLSPXPJMKZYHCI-UHFFFAOYSA-N
MW160.64 g/mol
LogP2.21
Rot. Bonds5

About 4-chlorobut-2-enoxymethylcyclopropane

4-chlorobut-2-enoxymethylcyclopropane (PubChem CID 77051110) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is 4-chlorobut-2-enoxymethylcyclopropane.

Molecular Properties

Compound Name4-chlorobut-2-enoxymethylcyclopropane
PubChem CID77051110
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name4-chlorobut-2-enoxymethylcyclopropane
SMILESClCC=CCOCC1CC1
InChIInChI=1S/C8H13ClO/c9-5-1-2-6-10-7-8-3-4-8/h1-2,8H,3-7H2
InChIKeyJLSPXPJMKZYHCI-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.64
LogP ≤ 52.21
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobut-2-enoxymethylcyclopropane?
The IUPAC name of 4-chlorobut-2-enoxymethylcyclopropane (CID 77051110) is 4-chlorobut-2-enoxymethylcyclopropane.
What is the SMILES notation for 4-chlorobut-2-enoxymethylcyclopropane?
The canonical SMILES for 4-chlorobut-2-enoxymethylcyclopropane is ClCC=CCOCC1CC1.
What is the InChIKey of 4-chlorobut-2-enoxymethylcyclopropane?
The InChIKey is JLSPXPJMKZYHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO/c9-5-1-2-6-10-7-8-3-4-8/h1-2,8H,3-7H2.
What are the key properties of 4-chlorobut-2-enoxymethylcyclopropane?
4-chlorobut-2-enoxymethylcyclopropane has a molecular weight of 160.64 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobut-2-enoxymethylcyclopropane is sourced from PubChem (CID 77051110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).