1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane

C8H13ClO3 — CID 101011591

IUPAC1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESClCCCC12OCC(CO1)CO2
InChIInChI=1S/C8H13ClO3/c9-3-1-2-8-10-4-7(5-11-8)6-12-8/h7H,1-6H2
InChIKeyQJDPLGFCFISGDT-UHFFFAOYSA-N
MW192.64 g/mol
LogP1.35
Rot. Bonds3

About 1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane

1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 101011591) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is 1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID101011591
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Name1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESClCCCC12OCC(CO1)CO2
InChIInChI=1S/C8H13ClO3/c9-3-1-2-8-10-4-7(5-11-8)6-12-8/h7H,1-6H2
InChIKeyQJDPLGFCFISGDT-UHFFFAOYSA-N
XLogP1.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 101011591) is 1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane is ClCCCC12OCC(CO1)CO2.
What is the InChIKey of 1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is QJDPLGFCFISGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c9-3-1-2-8-10-4-7(5-11-8)6-12-8/h7H,1-6H2.
What are the key properties of 1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane?
1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 192.64 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 101011591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).