2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene

C16H23ClO2 — CID 107942940

IUPAC2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene
SMILESCCCOC1C(Cl)CC1Oc1c(C)cc(C)cc1C
InChIInChI=1S/C16H23ClO2/c1-5-6-18-16-13(17)9-14(16)19-15-11(3)7-10(2)8-12(15)4/h7-8,13-14,16H,5-6,9H2,1-4H3
InChIKeyQULKGOPEQCJNCS-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.17
Rot. Bonds5

About 2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene

2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene (PubChem CID 107942940) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene
PubChem CID107942940
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene
SMILESCCCOC1C(Cl)CC1Oc1c(C)cc(C)cc1C
InChIInChI=1S/C16H23ClO2/c1-5-6-18-16-13(17)9-14(16)19-15-11(3)7-10(2)8-12(15)4/h7-8,13-14,16H,5-6,9H2,1-4H3
InChIKeyQULKGOPEQCJNCS-UHFFFAOYSA-N
XLogP4.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.17
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-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene?
The IUPAC name of 2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene (CID 107942940) is 2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene?
The canonical SMILES for 2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene is CCCOC1C(Cl)CC1Oc1c(C)cc(C)cc1C.
What is the InChIKey of 2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene?
The InChIKey is QULKGOPEQCJNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-5-6-18-16-13(17)9-14(16)19-15-11(3)7-10(2)8-12(15)4/h7-8,13-14,16H,5-6,9H2,1-4H3.
What are the key properties of 2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene?
2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene has a molecular weight of 282.81 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene is sourced from PubChem (CID 107942940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).