3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane

C9H15ClO4 — CID 20657640

IUPAC3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESCC1OCC2(CO1)COC(CCl)OC2
InChIInChI=1S/C9H15ClO4/c1-7-11-3-9(4-12-7)5-13-8(2-10)14-6-9/h7-8H,2-6H2,1H3
InChIKeyNQIBOBRSYGRYQL-UHFFFAOYSA-N
MW222.67 g/mol
LogP0.98
Rot. Bonds1

About 3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane

3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane (PubChem CID 20657640) has the molecular formula C9H15ClO4 and a molecular weight of 222.67 g/mol. Its IUPAC name is 3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane
PubChem CID20657640
Molecular FormulaC9H15ClO4
Molecular Weight222.67 g/mol
Exact Mass222.07
IUPAC Name3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESCC1OCC2(CO1)COC(CCl)OC2
InChIInChI=1S/C9H15ClO4/c1-7-11-3-9(4-12-7)5-13-8(2-10)14-6-9/h7-8H,2-6H2,1H3
InChIKeyNQIBOBRSYGRYQL-UHFFFAOYSA-N
XLogP0.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane (CID 20657640) is 3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane is CC1OCC2(CO1)COC(CCl)OC2.
What is the InChIKey of 3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane?
The InChIKey is NQIBOBRSYGRYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO4/c1-7-11-3-9(4-12-7)5-13-8(2-10)14-6-9/h7-8H,2-6H2,1H3.
What are the key properties of 3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane?
3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane has a molecular weight of 222.67 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 20657640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).