4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane

C12H22Cl2O — CID 79447508

IUPAC4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane
SMILESCC(C)C(CCl)(CCl)CC1CCOCC1
InChIInChI=1S/C12H22Cl2O/c1-10(2)12(8-13,9-14)7-11-3-5-15-6-4-11/h10-11H,3-9H2,1-2H3
InChIKeyBJJWRPFYAQMERZ-UHFFFAOYSA-N
MW253.21 g/mol
LogP3.92
Rot. Bonds5

About 4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane

4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane (PubChem CID 79447508) has the molecular formula C12H22Cl2O and a molecular weight of 253.21 g/mol. Its IUPAC name is 4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane.

Molecular Properties

Compound Name4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane
PubChem CID79447508
Molecular FormulaC12H22Cl2O
Molecular Weight253.21 g/mol
Exact Mass252.10
IUPAC Name4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane
SMILESCC(C)C(CCl)(CCl)CC1CCOCC1
InChIInChI=1S/C12H22Cl2O/c1-10(2)12(8-13,9-14)7-11-3-5-15-6-4-11/h10-11H,3-9H2,1-2H3
InChIKeyBJJWRPFYAQMERZ-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 53.92
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 4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane?
The IUPAC name of 4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane (CID 79447508) is 4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane.
What is the SMILES notation for 4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane?
The canonical SMILES for 4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane is CC(C)C(CCl)(CCl)CC1CCOCC1.
What is the InChIKey of 4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane?
The InChIKey is BJJWRPFYAQMERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl2O/c1-10(2)12(8-13,9-14)7-11-3-5-15-6-4-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane?
4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane has a molecular weight of 253.21 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane is sourced from PubChem (CID 79447508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).