1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane

C13H23ClO — CID 66343406

IUPAC1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane
SMILESCC1CCC(OC2CC(Cl)C2(C)C)CC1
InChIInChI=1S/C13H23ClO/c1-9-4-6-10(7-5-9)15-12-8-11(14)13(12,2)3/h9-12H,4-8H2,1-3H3
InChIKeyPYQVBBGOOJJVAB-UHFFFAOYSA-N
MW230.78 g/mol
LogP3.99
Rot. Bonds2

About 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane

1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane (PubChem CID 66343406) has the molecular formula C13H23ClO and a molecular weight of 230.78 g/mol. Its IUPAC name is 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane.

Molecular Properties

Compound Name1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane
PubChem CID66343406
Molecular FormulaC13H23ClO
Molecular Weight230.78 g/mol
Exact Mass230.14
IUPAC Name1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane
SMILESCC1CCC(OC2CC(Cl)C2(C)C)CC1
InChIInChI=1S/C13H23ClO/c1-9-4-6-10(7-5-9)15-12-8-11(14)13(12,2)3/h9-12H,4-8H2,1-3H3
InChIKeyPYQVBBGOOJJVAB-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 53.99
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 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane?
The IUPAC name of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane (CID 66343406) is 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane.
What is the SMILES notation for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane?
The canonical SMILES for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane is CC1CCC(OC2CC(Cl)C2(C)C)CC1.
What is the InChIKey of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane?
The InChIKey is PYQVBBGOOJJVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO/c1-9-4-6-10(7-5-9)15-12-8-11(14)13(12,2)3/h9-12H,4-8H2,1-3H3.
What are the key properties of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane?
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-methylcyclohexane has a molecular weight of 230.78 g/mol, XLogP of 3.99, 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-4-methylcyclohexane is sourced from PubChem (CID 66343406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).