2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene

C53H82 — CID 161236987

IUPAC2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene
SMILESCc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1cc(C(C)C)c(C)c(C(C)C)c1.Cc1ccc(C(C)(C)C)cc1C(C)(C)C.Cc1ccc(C)cc1
InChIInChI=1S/C16H26.C15H24.C14H22.C8H10/c1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-11-8-9-12(14(2,3)4)10-13(11)15(5,6)7;1-9(2)13-7-11(5)8-14(10(3)4)12(13)6;1-7-3-5-8(2)6-4-7/h8-12H,1-7H3;8-10H,1-7H3;7-10H,1-6H3;3-6H,1-2H3
InChIKeyUZMUGIULAZNOIL-UHFFFAOYSA-N
MW719.24 g/mol
LogP16.81
Rot. Bonds5

About 2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene

2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene (PubChem CID 161236987) has the molecular formula C53H82 and a molecular weight of 719.24 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene.

Molecular Properties

Compound Name2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene
PubChem CID161236987
Molecular FormulaC53H82
Molecular Weight719.24 g/mol
Exact Mass718.64
IUPAC Name2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene
SMILESCc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1cc(C(C)C)c(C)c(C(C)C)c1.Cc1ccc(C(C)(C)C)cc1C(C)(C)C.Cc1ccc(C)cc1
InChIInChI=1S/C16H26.C15H24.C14H22.C8H10/c1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-11-8-9-12(14(2,3)4)10-13(11)15(5,6)7;1-9(2)13-7-11(5)8-14(10(3)4)12(13)6;1-7-3-5-8(2)6-4-7/h8-12H,1-7H3;8-10H,1-7H3;7-10H,1-6H3;3-6H,1-2H3
InChIKeyUZMUGIULAZNOIL-UHFFFAOYSA-N
XLogP16.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.24
LogP ≤ 516.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene with MolForge

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Related Compounds

2-tert-butyl-1,4-dimethylbenzene;2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;1,4-dimethyl-2-propan-2-ylbenzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene;1,4-xylene
CID 163530054
2,4-ditert-butyl-1-methylbenzene;2,2-dimethylpropane;ethane;1-ethyl-1-methylcyclopentane;1-ethyl-1-(trifluoromethyl)cyclopentane;1-methyl-2,4-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene
CID 164948047
1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-2-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-methyl-3,5-di(propan-2-yl)benzene;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,3,5-trimethylbenzene
CID 161417547
1-tert-butyl-2-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene;triethyl(methyl)silane;1,2,4-trimethylbenzene;1,2-xylene;1,4-xylene
CID 165007689
chloro-(2,4,6-tritert-butylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 546782
2-(3,5-dimethylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 123164700
1,3-dimethyl-4-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)phenyl]benzene
CID 58112641
1,2,3,4-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzene
CID 91568727
2-tert-butyl-1,7-dimethyl-4-propan-2-ylnaphthalene
CID 171579039
2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene
CID 158611419
methane;tris(1-methyl-2,4-di(propan-2-yl)benzene)
CID 159581876
1-tert-butyl-4-methylbenzene
CID 163486601

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene?
The IUPAC name of 2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene (CID 161236987) is 2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene.
What is the SMILES notation for 2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene?
The canonical SMILES for 2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene is Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1cc(C(C)C)c(C)c(C(C)C)c1.Cc1ccc(C(C)(C)C)cc1C(C)(C)C.Cc1ccc(C)cc1.
What is the InChIKey of 2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene?
The InChIKey is UZMUGIULAZNOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26.C15H24.C14H22.C8H10/c1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-11-8-9-12(14(2,3)4)10-13(11)15(5,6)7;1-9(2)13-7-11(5)8-14(10(3)4)12(13)6;1-7-3-5-8(2)6-4-7/h8-12H,1-7H3;8-10H,1-7H3;7-10H,1-6H3;3-6H,1-2H3.
What are the key properties of 2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene?
2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene has a molecular weight of 719.24 g/mol, XLogP of 16.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene is sourced from PubChem (CID 161236987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).