1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene

C45H66O2 — CID 159678053

IUPAC1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene
SMILESCc1ccc(OC2CC(C(C)(C)C)C2)cc1.Cc1cccc(C2CC(C(C)(C)C)C2)c1.Cc1cccc(OC2CC(C(C)(C)C)C2)c1
InChIInChI=1S/2C15H22O.C15H22/c1-11-5-7-13(8-6-11)16-14-9-12(10-14)15(2,3)4;1-11-6-5-7-13(8-11)16-14-9-12(10-14)15(2,3)4;1-11-6-5-7-12(8-11)13-9-14(10-13)15(2,3)4/h2*5-8,12,14H,9-10H2,1-4H3;5-8,13-14H,9-10H2,1-4H3
InChIKeyMUWAHLWHAWVVDT-UHFFFAOYSA-N
MW639.02 g/mol
LogP12.93
Rot. Bonds5

About 1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene

1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene (PubChem CID 159678053) has the molecular formula C45H66O2 and a molecular weight of 639.02 g/mol. Its IUPAC name is 1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene.

Molecular Properties

Compound Name1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene
PubChem CID159678053
Molecular FormulaC45H66O2
Molecular Weight639.02 g/mol
Exact Mass638.51
IUPAC Name1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene
SMILESCc1ccc(OC2CC(C(C)(C)C)C2)cc1.Cc1cccc(C2CC(C(C)(C)C)C2)c1.Cc1cccc(OC2CC(C(C)(C)C)C2)c1
InChIInChI=1S/2C15H22O.C15H22/c1-11-5-7-13(8-6-11)16-14-9-12(10-14)15(2,3)4;1-11-6-5-7-13(8-11)16-14-9-12(10-14)15(2,3)4;1-11-6-5-7-12(8-11)13-9-14(10-13)15(2,3)4/h2*5-8,12,14H,9-10H2,1-4H3;5-8,13-14H,9-10H2,1-4H3
InChIKeyMUWAHLWHAWVVDT-UHFFFAOYSA-N
XLogP12.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.02
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene?
The IUPAC name of 1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene (CID 159678053) is 1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene.
What is the SMILES notation for 1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene?
The canonical SMILES for 1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene is Cc1ccc(OC2CC(C(C)(C)C)C2)cc1.Cc1cccc(C2CC(C(C)(C)C)C2)c1.Cc1cccc(OC2CC(C(C)(C)C)C2)c1.
What is the InChIKey of 1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene?
The InChIKey is MUWAHLWHAWVVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22O.C15H22/c1-11-5-7-13(8-6-11)16-14-9-12(10-14)15(2,3)4;1-11-6-5-7-13(8-11)16-14-9-12(10-14)15(2,3)4;1-11-6-5-7-12(8-11)13-9-14(10-13)15(2,3)4/h2*5-8,12,14H,9-10H2,1-4H3;5-8,13-14H,9-10H2,1-4H3.
What are the key properties of 1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene?
1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene has a molecular weight of 639.02 g/mol, XLogP of 12.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylcyclobutyl)-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-3-methylbenzene;1-(3-tert-butylcyclobutyl)oxy-4-methylbenzene is sourced from PubChem (CID 159678053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).