1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene

C13H17ClO — CID 66344846

IUPAC1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene
SMILESCc1ccccc1OC1CC(Cl)C1(C)C
InChIInChI=1S/C13H17ClO/c1-9-6-4-5-7-10(9)15-12-8-11(14)13(12,2)3/h4-7,11-12H,8H2,1-3H3
InChIKeyPGFYISSWLLSYMZ-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.78
Rot. Bonds2

About 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene

1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene (PubChem CID 66344846) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene.

Molecular Properties

Compound Name1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene
PubChem CID66344846
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene
SMILESCc1ccccc1OC1CC(Cl)C1(C)C
InChIInChI=1S/C13H17ClO/c1-9-6-4-5-7-10(9)15-12-8-11(14)13(12,2)3/h4-7,11-12H,8H2,1-3H3
InChIKeyPGFYISSWLLSYMZ-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene
CID 107662299
1-(3-chloro-2,2-dimethylcyclobutyl)oxynaphthalene
CID 66345692
2-(3-chloro-2,2-dimethylcyclobutyl)oxy-1-fluoro-4-methylbenzene
CID 66344341
1-(2,2-difluorocyclopropyl)oxy-2-methylbenzene
CID 121234773
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-3,5-dimethylbenzene
CID 66345681
2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene
CID 107727221
3-chloro-1-(2-fluoro-3-methylphenoxy)spiro[3.4]octane
CID 107662297
2,2-diethyl-3-(2-methylphenoxy)cyclobutan-1-ol
CID 66367501
1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylbenzene
CID 66345059
1-(3-bromo-2,2-dimethylcyclobutyl)oxy-2-fluoro-3-methylbenzene
CID 107662300
1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 103013125
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 66346515

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene?
The IUPAC name of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene (CID 66344846) is 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene.
What is the SMILES notation for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene?
The canonical SMILES for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene is Cc1ccccc1OC1CC(Cl)C1(C)C.
What is the InChIKey of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene?
The InChIKey is PGFYISSWLLSYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-9-6-4-5-7-10(9)15-12-8-11(14)13(12,2)3/h4-7,11-12H,8H2,1-3H3.
What are the key properties of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene?
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene has a molecular weight of 224.73 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-methylbenzene is sourced from PubChem (CID 66344846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).