1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene

C71H96 — CID 161369431

IUPAC1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene
SMILESCc1ccccc1C(C)(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C1CC2CCC1C2.Cc1ccccc1C1CCC1.Cc1ccccc1C1CCCC1.Cc1ccccc1C1CCCCC1
InChIInChI=1S/C14H18.C13H18.C12H16.C11H14.C11H16.C10H14/c1-10-4-2-3-5-13(10)14-9-11-6-7-12(14)8-11;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-10-6-2-5-9-12(10)11-7-3-4-8-11;1-9-5-2-3-8-11(9)10-6-4-7-10;1-9-7-5-6-8-10(9)11(2,3)4;1-8(2)10-7-5-4-6-9(10)3/h2-5,11-12,14H,6-9H2,1H3;5-7,10,12H,2-4,8-9H2,1H3;2,5-6,9,11H,3-4,7-8H2,1H3;2-3,5,8,10H,4,6-7H2,1H3;5-8H,1-4H3;4-8H,1-3H3
InChIKeyVQGOZTYYPOMNIJ-UHFFFAOYSA-N
MW949.55 g/mol
LogP21.27
Rot. Bonds5

About 1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene

1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene (PubChem CID 161369431) has the molecular formula C71H96 and a molecular weight of 949.55 g/mol. Its IUPAC name is 1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene
PubChem CID161369431
Molecular FormulaC71H96
Molecular Weight949.55 g/mol
Exact Mass948.75
IUPAC Name1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene
SMILESCc1ccccc1C(C)(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C1CC2CCC1C2.Cc1ccccc1C1CCC1.Cc1ccccc1C1CCCC1.Cc1ccccc1C1CCCCC1
InChIInChI=1S/C14H18.C13H18.C12H16.C11H14.C11H16.C10H14/c1-10-4-2-3-5-13(10)14-9-11-6-7-12(14)8-11;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-10-6-2-5-9-12(10)11-7-3-4-8-11;1-9-5-2-3-8-11(9)10-6-4-7-10;1-9-7-5-6-8-10(9)11(2,3)4;1-8(2)10-7-5-4-6-9(10)3/h2-5,11-12,14H,6-9H2,1H3;5-7,10,12H,2-4,8-9H2,1H3;2,5-6,9,11H,3-4,7-8H2,1H3;2-3,5,8,10H,4,6-7H2,1H3;5-8H,1-4H3;4-8H,1-3H3
InChIKeyVQGOZTYYPOMNIJ-UHFFFAOYSA-N
XLogP21.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.55
LogP ≤ 521.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene with MolForge

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Related Compounds

(1R,2R,4S)-2-(2-methylphenyl)bicyclo[2.2.1]heptane
CID 10397553
2-(2-tert-butyl-3-methylphenyl)bicyclo[2.2.1]heptane
CID 169322208
2-(2-tert-butyl-5-methylphenyl)bicyclo[2.2.1]heptane
CID 169322267
2-cyclohexyl-6-propan-2-ylphenol
CID 3058302
2-tert-butyl-4-cyclohexyl-1-methylnaphthalene;2-tert-butyl-1,4-dimethylnaphthalene;2-tert-butyl-4-methoxy-1-methylnaphthalene;1-tert-butyl-2-methylbenzene;2-tert-butyl-1-methyl-4-propan-2-ylnaphthalene;1-tert-butyl-2,3,5-trimethylbenzene;2,4-ditert-butyl-1-methylnaphthalene
CID 158423995
2-cyclohexyl-1-methyl-4-propan-2-ylbenzene;2-cyclopentyl-1-methyl-4-propan-2-ylbenzene
CID 143471865
2-(2,4-dimethylphenyl)bicyclo[2.2.1]heptane
CID 15514590
1-[(1R,2R)-2-tert-butylcyclopropyl]-2-methylbenzene
CID 59774098
(2,3-dimethylphenyl)cyclodecane
CID 21161883
1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2-methylphenyl)piperidine
CID 124635425
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-cyclobutylphenyl)ethanamine
CID 105052415
1-cyclopentyl-2-methylbenzene;isocyanic acid
CID 88641039

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene?
The IUPAC name of 1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene (CID 161369431) is 1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene.
What is the SMILES notation for 1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene?
The canonical SMILES for 1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene is Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C1CC2CCC1C2.Cc1ccccc1C1CCC1.Cc1ccccc1C1CCCC1.Cc1ccccc1C1CCCCC1.
What is the InChIKey of 1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene?
The InChIKey is VQGOZTYYPOMNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18.C13H18.C12H16.C11H14.C11H16.C10H14/c1-10-4-2-3-5-13(10)14-9-11-6-7-12(14)8-11;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-10-6-2-5-9-12(10)11-7-3-4-8-11;1-9-5-2-3-8-11(9)10-6-4-7-10;1-9-7-5-6-8-10(9)11(2,3)4;1-8(2)10-7-5-4-6-9(10)3/h2-5,11-12,14H,6-9H2,1H3;5-7,10,12H,2-4,8-9H2,1H3;2,5-6,9,11H,3-4,7-8H2,1H3;2-3,5,8,10H,4,6-7H2,1H3;5-8H,1-4H3;4-8H,1-3H3.
What are the key properties of 1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene?
1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene has a molecular weight of 949.55 g/mol, XLogP of 21.27, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methylbenzene;1-cyclobutyl-2-methylbenzene;1-cyclohexyl-2-methylbenzene;1-cyclopentyl-2-methylbenzene;2-(2-methylphenyl)bicyclo[2.2.1]heptane;1-methyl-2-propan-2-ylbenzene is sourced from PubChem (CID 161369431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).