3-(3-chloroprop-1-enyl)oxane

C8H13ClO — CID 79321784

IUPAC3-(3-chloroprop-1-enyl)oxane
SMILESClCC=CC1CCCOC1
InChIInChI=1S/C8H13ClO/c9-5-1-3-8-4-2-6-10-7-8/h1,3,8H,2,4-7H2
InChIKeyMCPQIMNCBVMLNN-UHFFFAOYSA-N
MW160.64 g/mol
LogP2.21
Rot. Bonds2

About 3-(3-chloroprop-1-enyl)oxane

3-(3-chloroprop-1-enyl)oxane (PubChem CID 79321784) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is 3-(3-chloroprop-1-enyl)oxane.

Molecular Properties

Compound Name3-(3-chloroprop-1-enyl)oxane
PubChem CID79321784
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name3-(3-chloroprop-1-enyl)oxane
SMILESClCC=CC1CCCOC1
InChIInChI=1S/C8H13ClO/c9-5-1-3-8-4-2-6-10-7-8/h1,3,8H,2,4-7H2
InChIKeyMCPQIMNCBVMLNN-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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': '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 3-(3-chloroprop-1-enyl)oxane?
The IUPAC name of 3-(3-chloroprop-1-enyl)oxane (CID 79321784) is 3-(3-chloroprop-1-enyl)oxane.
What is the SMILES notation for 3-(3-chloroprop-1-enyl)oxane?
The canonical SMILES for 3-(3-chloroprop-1-enyl)oxane is ClCC=CC1CCCOC1.
What is the InChIKey of 3-(3-chloroprop-1-enyl)oxane?
The InChIKey is MCPQIMNCBVMLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO/c9-5-1-3-8-4-2-6-10-7-8/h1,3,8H,2,4-7H2.
What are the key properties of 3-(3-chloroprop-1-enyl)oxane?
3-(3-chloroprop-1-enyl)oxane has a molecular weight of 160.64 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroprop-1-enyl)oxane is sourced from PubChem (CID 79321784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).