1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane

C66H122 — CID 167689429

IUPAC1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane
SMILESCC1CC=C(C(C)(C)C)CC1.CC1CCC(C(C)(C)C)CC1.CC1CCC(C)CC1.CCC.C[C@@H]1CC=C(C(C)(C)C)CC1.C[C@H]1CC=C(C(C)(C)C)CC1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C11H22.3C11H20.C11H16.C8H16.C3H8/c5*1-9-5-7-10(8-6-9)11(2,3)4;1-7-3-5-8(2)6-4-7;1-3-2/h9-10H,5-8H2,1-4H3;3*7,9H,5-6,8H2,1-4H3;5-8H,1-4H3;7-8H,3-6H2,1-2H3;3H2,1-2H3/t;2*9-;;;;/m.10..../s1
InChIKeyWRYHFYVWMCNKLP-UVTITYHISA-N
MW915.70 g/mol
LogP22.74
Rot. Bonds

About 1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane

1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane (PubChem CID 167689429) has the molecular formula C66H122 and a molecular weight of 915.70 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane.

Molecular Properties

Compound Name1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane
PubChem CID167689429
Molecular FormulaC66H122
Molecular Weight915.70 g/mol
Exact Mass914.95
IUPAC Name1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane
SMILESCC1CC=C(C(C)(C)C)CC1.CC1CCC(C(C)(C)C)CC1.CC1CCC(C)CC1.CCC.C[C@@H]1CC=C(C(C)(C)C)CC1.C[C@H]1CC=C(C(C)(C)C)CC1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C11H22.3C11H20.C11H16.C8H16.C3H8/c5*1-9-5-7-10(8-6-9)11(2,3)4;1-7-3-5-8(2)6-4-7;1-3-2/h9-10H,5-8H2,1-4H3;3*7,9H,5-6,8H2,1-4H3;5-8H,1-4H3;7-8H,3-6H2,1-2H3;3H2,1-2H3/t;2*9-;;;;/m.10..../s1
InChIKeyWRYHFYVWMCNKLP-UVTITYHISA-N
XLogP22.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.70
LogP ≤ 522.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane with MolForge

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Related Compounds

Fenbutatin oxide
CID 16683004
4-tert-Butyltoluene
CID 7390
1,4-Di-tert-butylbenzene
CID 13895
4-tert-Butylstyrene
CID 15627
Abietatriene
CID 6432211
1,1,1-Triphenylethane
CID 78926
1,1'-(1,1-Dimethyl-3-methylene-1,3-propanediyl)bisbenzene
CID 80715
p-Quaterphenyl
CID 8677
Benzene, 1,1'-(1,1,2,2-tetramethyl-1,2-ethanediyl)bis-
CID 74681
4-Isopropylbiphenyl
CID 23503
1,4-Dicyclohexylbenzene
CID 70664
p-tert-Butylethylbenzene
CID 81828

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane?
The IUPAC name of 1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane (CID 167689429) is 1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane.
What is the SMILES notation for 1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane?
The canonical SMILES for 1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane is CC1CC=C(C(C)(C)C)CC1.CC1CCC(C(C)(C)C)CC1.CC1CCC(C)CC1.CCC.C[C@@H]1CC=C(C(C)(C)C)CC1.C[C@H]1CC=C(C(C)(C)C)CC1.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane?
The InChIKey is WRYHFYVWMCNKLP-UVTITYHISA-N. The full InChI is InChI=1S/C11H22.3C11H20.C11H16.C8H16.C3H8/c5*1-9-5-7-10(8-6-9)11(2,3)4;1-7-3-5-8(2)6-4-7;1-3-2/h9-10H,5-8H2,1-4H3;3*7,9H,5-6,8H2,1-4H3;5-8H,1-4H3;7-8H,3-6H2,1-2H3;3H2,1-2H3/t;2*9-;;;;/m.10..../s1.
What are the key properties of 1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane?
1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane has a molecular weight of 915.70 g/mol, XLogP of 22.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane is sourced from PubChem (CID 167689429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).