4-chlorobut-2-enoxycyclopentane

C9H15ClO — CID 77051321

IUPAC4-chlorobut-2-enoxycyclopentane
SMILESClCC=CCOC1CCCC1
InChIInChI=1S/C9H15ClO/c10-7-3-4-8-11-9-5-1-2-6-9/h3-4,9H,1-2,5-8H2
InChIKeyHHCYNSJICYIFPB-UHFFFAOYSA-N
MW174.67 g/mol
LogP2.74
Rot. Bonds4

About 4-chlorobut-2-enoxycyclopentane

4-chlorobut-2-enoxycyclopentane (PubChem CID 77051321) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is 4-chlorobut-2-enoxycyclopentane.

Molecular Properties

Compound Name4-chlorobut-2-enoxycyclopentane
PubChem CID77051321
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name4-chlorobut-2-enoxycyclopentane
SMILESClCC=CCOC1CCCC1
InChIInChI=1S/C9H15ClO/c10-7-3-4-8-11-9-5-1-2-6-9/h3-4,9H,1-2,5-8H2
InChIKeyHHCYNSJICYIFPB-UHFFFAOYSA-N
XLogP2.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 52.74
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'}

Analyze 4-chlorobut-2-enoxycyclopentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chlorobut-2-enoxycyclopentane?
The IUPAC name of 4-chlorobut-2-enoxycyclopentane (CID 77051321) is 4-chlorobut-2-enoxycyclopentane.
What is the SMILES notation for 4-chlorobut-2-enoxycyclopentane?
The canonical SMILES for 4-chlorobut-2-enoxycyclopentane is ClCC=CCOC1CCCC1.
What is the InChIKey of 4-chlorobut-2-enoxycyclopentane?
The InChIKey is HHCYNSJICYIFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO/c10-7-3-4-8-11-9-5-1-2-6-9/h3-4,9H,1-2,5-8H2.
What are the key properties of 4-chlorobut-2-enoxycyclopentane?
4-chlorobut-2-enoxycyclopentane has a molecular weight of 174.67 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobut-2-enoxycyclopentane is sourced from PubChem (CID 77051321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).