7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane

C16H27ClO — CID 167140911

IUPAC7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane
SMILESCOC(Cl)C1(C)CC2CCC(C3CCC3)C(C2)C1
InChIInChI=1S/C16H27ClO/c1-16(15(17)18-2)9-11-6-7-14(12-4-3-5-12)13(8-11)10-16/h11-15H,3-10H2,1-2H3
InChIKeyGLJVGTZCFPQQQT-UHFFFAOYSA-N
MW270.84 g/mol
LogP4.83
Rot. Bonds3

About 7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane

7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane (PubChem CID 167140911) has the molecular formula C16H27ClO and a molecular weight of 270.84 g/mol. Its IUPAC name is 7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane.

Molecular Properties

Compound Name7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane
PubChem CID167140911
Molecular FormulaC16H27ClO
Molecular Weight270.84 g/mol
Exact Mass270.18
IUPAC Name7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane
SMILESCOC(Cl)C1(C)CC2CCC(C3CCC3)C(C2)C1
InChIInChI=1S/C16H27ClO/c1-16(15(17)18-2)9-11-6-7-14(12-4-3-5-12)13(8-11)10-16/h11-15H,3-10H2,1-2H3
InChIKeyGLJVGTZCFPQQQT-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.84
LogP ≤ 54.83
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 7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane?
The IUPAC name of 7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane (CID 167140911) is 7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane.
What is the SMILES notation for 7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane?
The canonical SMILES for 7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane is COC(Cl)C1(C)CC2CCC(C3CCC3)C(C2)C1.
What is the InChIKey of 7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane?
The InChIKey is GLJVGTZCFPQQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClO/c1-16(15(17)18-2)9-11-6-7-14(12-4-3-5-12)13(8-11)10-16/h11-15H,3-10H2,1-2H3.
What are the key properties of 7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane?
7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane has a molecular weight of 270.84 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(methoxy)methyl]-2-cyclobutyl-7-methylbicyclo[3.3.1]nonane is sourced from PubChem (CID 167140911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).