1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane

C62H124O — CID 163733052

IUPAC1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane
SMILESC.CC(C)C.CC(C)C(C)C.CC(C)C1CC1.CC(C)CC1CC1.CC(C)Cc1cccc(C(C)(C)C)c1.CC(C)O.CCC(C)C.CCC(C)C.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C14H22.C11H16.C7H14.C6H12.C6H14.2C5H12.C4H10.C3H8O.CH4/c1-11(2)9-12-7-6-8-13(10-12)14(3,4)5;1-9(2)8-11-6-4-10(3)5-7-11;1-6(2)5-7-3-4-7;1-5(2)6-3-4-6;1-5(2)6(3)4;2*1-4-5(2)3;1-4(2)3;1-3(2)4;/h6-8,10-11H,9H2,1-5H3;4-7,9H,8H2,1-3H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;5-6H,1-4H3;2*5H,4H2,1-3H3;4H,1-3H3;3-4H,1-2H3;1H4
InChIKeyLBGGGFKCSPXMMB-UHFFFAOYSA-N
MW885.67 g/mol
LogP20.96
Rot. Bonds10

About 1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane

1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane (PubChem CID 163733052) has the molecular formula C62H124O and a molecular weight of 885.67 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane.

Molecular Properties

Compound Name1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane
PubChem CID163733052
Molecular FormulaC62H124O
Molecular Weight885.67 g/mol
Exact Mass884.97
IUPAC Name1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane
SMILESC.CC(C)C.CC(C)C(C)C.CC(C)C1CC1.CC(C)CC1CC1.CC(C)Cc1cccc(C(C)(C)C)c1.CC(C)O.CCC(C)C.CCC(C)C.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C14H22.C11H16.C7H14.C6H12.C6H14.2C5H12.C4H10.C3H8O.CH4/c1-11(2)9-12-7-6-8-13(10-12)14(3,4)5;1-9(2)8-11-6-4-10(3)5-7-11;1-6(2)5-7-3-4-7;1-5(2)6-3-4-6;1-5(2)6(3)4;2*1-4-5(2)3;1-4(2)3;1-3(2)4;/h6-8,10-11H,9H2,1-5H3;4-7,9H,8H2,1-3H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;5-6H,1-4H3;2*5H,4H2,1-3H3;4H,1-3H3;3-4H,1-2H3;1H4
InChIKeyLBGGGFKCSPXMMB-UHFFFAOYSA-N
XLogP20.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.67
LogP ≤ 520.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane with MolForge

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Related Compounds

1-cyclopropyl-2-[3-(2-methylpropyl)phenyl]propan-2-ol
CID 116542889
2-(3-methylphenyl)-1-(4-propan-2-ylcyclohexyl)ethanol
CID 65424884
1-amino-2-[3-(2-methylpropyl)phenyl]propan-2-ol
CID 116542792
(1R)-1-cyclopropyl-2-(4-methylphenyl)ethanol
CID 39236667
1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene
CID 123934266
2-[3-(2-methylpropyl)phenyl]butan-2-ol
CID 116542302
1-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 62607876
1-(3,5-dimethylphenyl)-1-[3-(2-methylpropyl)phenyl]ethanol
CID 116542789
2-[3-(2-methylpropyl)phenyl]-1-phenylpropan-2-ol
CID 116542343
2-(4-tert-butylphenyl)-1-cyclopropylethanol
CID 62608769
3-(3-tert-butylphenyl)-2-methylpropan-1-ol
CID 53466403
[3-(2-methylpropyl)phenyl]-(4-propan-2-ylcyclohexyl)methanamine
CID 116544545

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane?
The IUPAC name of 1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane (CID 163733052) is 1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane.
What is the SMILES notation for 1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane?
The canonical SMILES for 1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane is C.CC(C)C.CC(C)C(C)C.CC(C)C1CC1.CC(C)CC1CC1.CC(C)Cc1cccc(C(C)(C)C)c1.CC(C)O.CCC(C)C.CCC(C)C.Cc1ccc(CC(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane?
The InChIKey is LBGGGFKCSPXMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C11H16.C7H14.C6H12.C6H14.2C5H12.C4H10.C3H8O.CH4/c1-11(2)9-12-7-6-8-13(10-12)14(3,4)5;1-9(2)8-11-6-4-10(3)5-7-11;1-6(2)5-7-3-4-7;1-5(2)6-3-4-6;1-5(2)6(3)4;2*1-4-5(2)3;1-4(2)3;1-3(2)4;/h6-8,10-11H,9H2,1-5H3;4-7,9H,8H2,1-3H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;5-6H,1-4H3;2*5H,4H2,1-3H3;4H,1-3H3;3-4H,1-2H3;1H4.
What are the key properties of 1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane?
1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane has a molecular weight of 885.67 g/mol, XLogP of 20.96, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-methylpropyl)benzene;2,3-dimethylbutane;methane;bis(2-methylbutane);1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylcyclopropane;propan-2-ol;propan-2-ylcyclopropane is sourced from PubChem (CID 163733052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).