3-butyl-4-chlorooxane

C9H17ClO — CID 543450

IUPAC3-butyl-4-chlorooxane
SMILESCCCCC1COCCC1Cl
InChIInChI=1S/C9H17ClO/c1-2-3-4-8-7-11-6-5-9(8)10/h8-9H,2-7H2,1H3
InChIKeyINMCIIZTCKODED-UHFFFAOYSA-N
MW176.69 g/mol
LogP2.82
Rot. Bonds3

About 3-butyl-4-chlorooxane

3-butyl-4-chlorooxane (PubChem CID 543450) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 3-butyl-4-chlorooxane.

Molecular Properties

Compound Name3-butyl-4-chlorooxane
PubChem CID543450
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name3-butyl-4-chlorooxane
SMILESCCCCC1COCCC1Cl
InChIInChI=1S/C9H17ClO/c1-2-3-4-8-7-11-6-5-9(8)10/h8-9H,2-7H2,1H3
InChIKeyINMCIIZTCKODED-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-chlorooxane?
The IUPAC name of 3-butyl-4-chlorooxane (CID 543450) is 3-butyl-4-chlorooxane.
What is the SMILES notation for 3-butyl-4-chlorooxane?
The canonical SMILES for 3-butyl-4-chlorooxane is CCCCC1COCCC1Cl.
What is the InChIKey of 3-butyl-4-chlorooxane?
The InChIKey is INMCIIZTCKODED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-2-3-4-8-7-11-6-5-9(8)10/h8-9H,2-7H2,1H3.
What are the key properties of 3-butyl-4-chlorooxane?
3-butyl-4-chlorooxane has a molecular weight of 176.69 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-chlorooxane is sourced from PubChem (CID 543450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).