4-[[1-(chloromethyl)cyclobutyl]methyl]oxane

C11H19ClO — CID 66033311

IUPAC4-[[1-(chloromethyl)cyclobutyl]methyl]oxane
SMILESClCC1(CC2CCOCC2)CCC1
InChIInChI=1S/C11H19ClO/c12-9-11(4-1-5-11)8-10-2-6-13-7-3-10/h10H,1-9H2
InChIKeyWQQAKSQOKNJNSW-UHFFFAOYSA-N
MW202.72 g/mol
LogP3.21
Rot. Bonds3

About 4-[[1-(chloromethyl)cyclobutyl]methyl]oxane

4-[[1-(chloromethyl)cyclobutyl]methyl]oxane (PubChem CID 66033311) has the molecular formula C11H19ClO and a molecular weight of 202.72 g/mol. Its IUPAC name is 4-[[1-(chloromethyl)cyclobutyl]methyl]oxane.

Molecular Properties

Compound Name4-[[1-(chloromethyl)cyclobutyl]methyl]oxane
PubChem CID66033311
Molecular FormulaC11H19ClO
Molecular Weight202.72 g/mol
Exact Mass202.11
IUPAC Name4-[[1-(chloromethyl)cyclobutyl]methyl]oxane
SMILESClCC1(CC2CCOCC2)CCC1
InChIInChI=1S/C11H19ClO/c12-9-11(4-1-5-11)8-10-2-6-13-7-3-10/h10H,1-9H2
InChIKeyWQQAKSQOKNJNSW-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.72
LogP ≤ 53.21
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-[[1-(chloromethyl)cyclobutyl]methyl]oxane?
The IUPAC name of 4-[[1-(chloromethyl)cyclobutyl]methyl]oxane (CID 66033311) is 4-[[1-(chloromethyl)cyclobutyl]methyl]oxane.
What is the SMILES notation for 4-[[1-(chloromethyl)cyclobutyl]methyl]oxane?
The canonical SMILES for 4-[[1-(chloromethyl)cyclobutyl]methyl]oxane is ClCC1(CC2CCOCC2)CCC1.
What is the InChIKey of 4-[[1-(chloromethyl)cyclobutyl]methyl]oxane?
The InChIKey is WQQAKSQOKNJNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO/c12-9-11(4-1-5-11)8-10-2-6-13-7-3-10/h10H,1-9H2.
What are the key properties of 4-[[1-(chloromethyl)cyclobutyl]methyl]oxane?
4-[[1-(chloromethyl)cyclobutyl]methyl]oxane has a molecular weight of 202.72 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(chloromethyl)cyclobutyl]methyl]oxane is sourced from PubChem (CID 66033311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).