8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane

C13H23ClO2 — CID 14326294

IUPAC8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane
SMILESCC(C)(C)C1CCC2(CC1)OCC(CCl)O2
InChIInChI=1S/C13H23ClO2/c1-12(2,3)10-4-6-13(7-5-10)15-9-11(8-14)16-13/h10-11H,4-9H2,1-3H3
InChIKeyKIXLXDKXQXRUSB-UHFFFAOYSA-N
MW246.78 g/mol
LogP3.57
Rot. Bonds1

About 8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane

8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 14326294) has the molecular formula C13H23ClO2 and a molecular weight of 246.78 g/mol. Its IUPAC name is 8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane
PubChem CID14326294
Molecular FormulaC13H23ClO2
Molecular Weight246.78 g/mol
Exact Mass246.14
IUPAC Name8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane
SMILESCC(C)(C)C1CCC2(CC1)OCC(CCl)O2
InChIInChI=1S/C13H23ClO2/c1-12(2,3)10-4-6-13(7-5-10)15-9-11(8-14)16-13/h10-11H,4-9H2,1-3H3
InChIKeyKIXLXDKXQXRUSB-UHFFFAOYSA-N
XLogP3.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane (CID 14326294) is 8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane is CC(C)(C)C1CCC2(CC1)OCC(CCl)O2.
What is the InChIKey of 8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is KIXLXDKXQXRUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO2/c1-12(2,3)10-4-6-13(7-5-10)15-9-11(8-14)16-13/h10-11H,4-9H2,1-3H3.
What are the key properties of 8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane?
8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 246.78 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-(chloromethyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 14326294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).