4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene

Name: 4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₅H₂₁ClO — CID 66344077

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene

SMILESCc1cc(C(C)(C)C)ccc1OC1CC(Cl)C1

InChIInChI=1S/C15H21ClO/c1-10-7-11(15(2,3)4)5-6-14(10)17-13-8-12(16)9-13/h5-7,12-13H,8-9H2,1-4H3

InChIKeyCARLBWSXCAGGHC-UHFFFAOYSA-N

MW252.78 g/mol

LogP4.44

Rot. Bonds2

About 4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene

4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene (PubChem CID 66344077) has the molecular formula C₁₅H₂₁ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene.

Molecular Properties

Compound Name	4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene
PubChem CID	66344077
Molecular Formula	C₁₅H₂₁ClO
Molecular Weight	252.78 g/mol
Exact Mass	252.13
IUPAC Name	4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene
SMILES	Cc1cc(C(C)(C)C)ccc1OC1CC(Cl)C1
InChI	InChI=1S/C15H21ClO/c1-10-7-11(15(2,3)4)5-6-14(10)17-13-8-12(16)9-13/h5-7,12-13H,8-9H2,1-4H3
InChIKey	CARLBWSXCAGGHC-UHFFFAOYSA-N
XLogP	4.44
TPSA	9.23 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	2
Heavy Atoms	17
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.78
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene?

The IUPAC name of 4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene (CID 66344077) is 4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene.

What is the SMILES notation for 4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene?

The canonical SMILES for 4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene is Cc1cc(C(C)(C)C)ccc1OC1CC(Cl)C1.

What is the InChIKey of 4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene?

The InChIKey is CARLBWSXCAGGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-10-7-11(15(2,3)4)5-6-14(10)17-13-8-12(16)9-13/h5-7,12-13H,8-9H2,1-4H3.

What are the key properties of 4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene?

4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene has a molecular weight of 252.78 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-1-(3-chlorocyclobutyl)oxy-2-methylbenzene is sourced from PubChem (CID 66344077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 66344077 — identifiers, structure, computed properties (public domain)

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