2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene

C13H17ClO2 — CID 104673765

IUPAC2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene
SMILESCOC1C(Cl)CC1Oc1c(C)cccc1C
InChIInChI=1S/C13H17ClO2/c1-8-5-4-6-9(2)12(8)16-11-7-10(14)13(11)15-3/h4-6,10-11,13H,7H2,1-3H3
InChIKeyBUZITOLCDKMACW-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.08
Rot. Bonds3

About 2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene

2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene (PubChem CID 104673765) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene
PubChem CID104673765
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene
SMILESCOC1C(Cl)CC1Oc1c(C)cccc1C
InChIInChI=1S/C13H17ClO2/c1-8-5-4-6-9(2)12(8)16-11-7-10(14)13(11)15-3/h4-6,10-11,13H,7H2,1-3H3
InChIKeyBUZITOLCDKMACW-UHFFFAOYSA-N
XLogP3.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene?
The IUPAC name of 2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene (CID 104673765) is 2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene.
What is the SMILES notation for 2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene?
The canonical SMILES for 2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene is COC1C(Cl)CC1Oc1c(C)cccc1C.
What is the InChIKey of 2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene?
The InChIKey is BUZITOLCDKMACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-8-5-4-6-9(2)12(8)16-11-7-10(14)13(11)15-3/h4-6,10-11,13H,7H2,1-3H3.
What are the key properties of 2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene?
2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene has a molecular weight of 240.73 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene is sourced from PubChem (CID 104673765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).