3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane

C11H18Cl2O4 — CID 11173654

IUPAC3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESClCCC1OCC2(CO1)COC(CCCl)OC2
InChIInChI=1S/C11H18Cl2O4/c12-3-1-9-14-5-11(6-15-9)7-16-10(2-4-13)17-8-11/h9-10H,1-8H2
InChIKeyVYJWNUDGXASHSF-UHFFFAOYSA-N
MW285.17 g/mol
LogP1.98
Rot. Bonds4

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

3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane (PubChem CID 11173654) has the molecular formula C11H18Cl2O4 and a molecular weight of 285.17 g/mol. Its IUPAC name is 3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
PubChem CID11173654
Molecular FormulaC11H18Cl2O4
Molecular Weight285.17 g/mol
Exact Mass284.06
IUPAC Name3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESClCCC1OCC2(CO1)COC(CCCl)OC2
InChIInChI=1S/C11H18Cl2O4/c12-3-1-9-14-5-11(6-15-9)7-16-10(2-4-13)17-8-11/h9-10H,1-8H2
InChIKeyVYJWNUDGXASHSF-UHFFFAOYSA-N
XLogP1.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 51.98
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 3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane (CID 11173654) is 3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane is ClCCC1OCC2(CO1)COC(CCCl)OC2.
What is the InChIKey of 3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The InChIKey is VYJWNUDGXASHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl2O4/c12-3-1-9-14-5-11(6-15-9)7-16-10(2-4-13)17-8-11/h9-10H,1-8H2.
What are the key properties of 3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane has a molecular weight of 285.17 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 11173654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).