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

C14H19ClO — CID 66345681

IUPAC1-(3-chloro-2,2-dimethylcyclobutyl)oxy-3,5-dimethylbenzene
SMILESCc1cc(C)cc(OC2CC(Cl)C2(C)C)c1
InChIInChI=1S/C14H19ClO/c1-9-5-10(2)7-11(6-9)16-13-8-12(15)14(13,3)4/h5-7,12-13H,8H2,1-4H3
InChIKeySXGVTSCSCPPDBN-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.09
Rot. Bonds2

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

1-(3-chloro-2,2-dimethylcyclobutyl)oxy-3,5-dimethylbenzene (PubChem CID 66345681) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-(3-chloro-2,2-dimethylcyclobutyl)oxy-3,5-dimethylbenzene
PubChem CID66345681
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name1-(3-chloro-2,2-dimethylcyclobutyl)oxy-3,5-dimethylbenzene
SMILESCc1cc(C)cc(OC2CC(Cl)C2(C)C)c1
InChIInChI=1S/C14H19ClO/c1-9-5-10(2)7-11(6-9)16-13-8-12(15)14(13,3)4/h5-7,12-13H,8H2,1-4H3
InChIKeySXGVTSCSCPPDBN-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.09
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-3,5-dimethylbenzene?
The IUPAC name of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-3,5-dimethylbenzene (CID 66345681) is 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-3,5-dimethylbenzene.
What is the SMILES notation for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-3,5-dimethylbenzene?
The canonical SMILES for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-3,5-dimethylbenzene is Cc1cc(C)cc(OC2CC(Cl)C2(C)C)c1.
What is the InChIKey of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-3,5-dimethylbenzene?
The InChIKey is SXGVTSCSCPPDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-9-5-10(2)7-11(6-9)16-13-8-12(15)14(13,3)4/h5-7,12-13H,8H2,1-4H3.
What are the key properties of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-3,5-dimethylbenzene?
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-3,5-dimethylbenzene has a molecular weight of 238.76 g/mol, XLogP of 4.09, 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-3,5-dimethylbenzene is sourced from PubChem (CID 66345681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).