3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane

C15H27ClO — CID 66345749

IUPAC3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane
SMILESCC1CC(OC2CC(Cl)C2(C)C)CC(C)(C)C1
InChIInChI=1S/C15H27ClO/c1-10-6-11(9-14(2,3)8-10)17-13-7-12(16)15(13,4)5/h10-13H,6-9H2,1-5H3
InChIKeyOCOCRXAXUACUNH-UHFFFAOYSA-N
MW258.83 g/mol
LogP4.62
Rot. Bonds2

About 3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane

3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane (PubChem CID 66345749) has the molecular formula C15H27ClO and a molecular weight of 258.83 g/mol. Its IUPAC name is 3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane.

Molecular Properties

Compound Name3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane
PubChem CID66345749
Molecular FormulaC15H27ClO
Molecular Weight258.83 g/mol
Exact Mass258.18
IUPAC Name3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane
SMILESCC1CC(OC2CC(Cl)C2(C)C)CC(C)(C)C1
InChIInChI=1S/C15H27ClO/c1-10-6-11(9-14(2,3)8-10)17-13-7-12(16)15(13,4)5/h10-13H,6-9H2,1-5H3
InChIKeyOCOCRXAXUACUNH-UHFFFAOYSA-N
XLogP4.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.83
LogP ≤ 54.62
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 3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane?
The IUPAC name of 3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane (CID 66345749) is 3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane.
What is the SMILES notation for 3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane?
The canonical SMILES for 3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane is CC1CC(OC2CC(Cl)C2(C)C)CC(C)(C)C1.
What is the InChIKey of 3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane?
The InChIKey is OCOCRXAXUACUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClO/c1-10-6-11(9-14(2,3)8-10)17-13-7-12(16)15(13,4)5/h10-13H,6-9H2,1-5H3.
What are the key properties of 3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane?
3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane has a molecular weight of 258.83 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane is sourced from PubChem (CID 66345749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).