3-[(E)-3-chloro-2-methylprop-1-enyl]oxane

C9H15ClO — CID 79323120

IUPAC3-[(E)-3-chloro-2-methylprop-1-enyl]oxane
SMILESC/C(=C\C1CCCOC1)CCl
InChIInChI=1S/C9H15ClO/c1-8(6-10)5-9-3-2-4-11-7-9/h5,9H,2-4,6-7H2,1H3/b8-5+
InChIKeyCZXBHONWXNUWQK-VMPITWQZSA-N
MW174.67 g/mol
LogP2.60
Rot. Bonds2

About 3-[(E)-3-chloro-2-methylprop-1-enyl]oxane

3-[(E)-3-chloro-2-methylprop-1-enyl]oxane (PubChem CID 79323120) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is 3-[(E)-3-chloro-2-methylprop-1-enyl]oxane.

Molecular Properties

Compound Name3-[(E)-3-chloro-2-methylprop-1-enyl]oxane
PubChem CID79323120
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name3-[(E)-3-chloro-2-methylprop-1-enyl]oxane
SMILESC/C(=C\C1CCCOC1)CCl
InChIInChI=1S/C9H15ClO/c1-8(6-10)5-9-3-2-4-11-7-9/h5,9H,2-4,6-7H2,1H3/b8-5+
InChIKeyCZXBHONWXNUWQK-VMPITWQZSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 52.60
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 3-[(E)-3-chloro-2-methylprop-1-enyl]oxane 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 3-[(E)-3-chloro-2-methylprop-1-enyl]oxane?
The IUPAC name of 3-[(E)-3-chloro-2-methylprop-1-enyl]oxane (CID 79323120) is 3-[(E)-3-chloro-2-methylprop-1-enyl]oxane.
What is the SMILES notation for 3-[(E)-3-chloro-2-methylprop-1-enyl]oxane?
The canonical SMILES for 3-[(E)-3-chloro-2-methylprop-1-enyl]oxane is C/C(=C\C1CCCOC1)CCl.
What is the InChIKey of 3-[(E)-3-chloro-2-methylprop-1-enyl]oxane?
The InChIKey is CZXBHONWXNUWQK-VMPITWQZSA-N. The full InChI is InChI=1S/C9H15ClO/c1-8(6-10)5-9-3-2-4-11-7-9/h5,9H,2-4,6-7H2,1H3/b8-5+.
What are the key properties of 3-[(E)-3-chloro-2-methylprop-1-enyl]oxane?
3-[(E)-3-chloro-2-methylprop-1-enyl]oxane has a molecular weight of 174.67 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-chloro-2-methylprop-1-enyl]oxane is sourced from PubChem (CID 79323120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).