1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene

C96H114 — CID 159528182

IUPAC1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1.Cc1ccc(-c2ccc(C)c(C)c2)cc1C.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1ccc(Cc2ccccc2C)cc1.Cc1cccc(C)c1.Cc1cccc2c(C)cccc12
InChIInChI=1S/C16H18.C15H16.C14H14.C14H22.C12H12.C9H12.2C8H10/c1-11-5-7-15(9-13(11)3)16-8-6-12(2)14(4)10-16;1-12-7-9-14(10-8-12)11-15-6-4-3-5-13(15)2;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-7-4-5-8(2)9(3)6-7;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7/h5-10H,1-4H3;3-10H,11H2,1-2H3;3-10H,1-2H3;7-10H,1-6H3;3-8H,1-2H3;4-6H,1-3H3;2*3-6H,1-2H3
InChIKeyMCQLADJCOHASCJ-UHFFFAOYSA-N
MW1267.97 g/mol
LogP27.41
Rot. Bonds4

About 1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene

1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene (PubChem CID 159528182) has the molecular formula C96H114 and a molecular weight of 1267.97 g/mol. Its IUPAC name is 1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene
PubChem CID159528182
Molecular FormulaC96H114
Molecular Weight1267.97 g/mol
Exact Mass1266.89
IUPAC Name1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1.Cc1ccc(-c2ccc(C)c(C)c2)cc1C.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1ccc(Cc2ccccc2C)cc1.Cc1cccc(C)c1.Cc1cccc2c(C)cccc12
InChIInChI=1S/C16H18.C15H16.C14H14.C14H22.C12H12.C9H12.2C8H10/c1-11-5-7-15(9-13(11)3)16-8-6-12(2)14(4)10-16;1-12-7-9-14(10-8-12)11-15-6-4-3-5-13(15)2;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-7-4-5-8(2)9(3)6-7;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7/h5-10H,1-4H3;3-10H,11H2,1-2H3;3-10H,1-2H3;7-10H,1-6H3;3-8H,1-2H3;4-6H,1-3H3;2*3-6H,1-2H3
InChIKeyMCQLADJCOHASCJ-UHFFFAOYSA-N
XLogP27.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.97
LogP ≤ 527.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene with MolForge

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Related Compounds

4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,2,3-trimethyl-5-(3,4,5-trimethylphenyl)benzene;1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene
CID 159876961
1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2-ethyl-1,4-dimethylbenzene;1-methyl-2-(4-methylphenyl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1,2,4,5-tetramethylbenzene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 160974998
1-methyl-5-[(4-methylphenyl)methyl]naphthalene
CID 18684384
1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;1,2,3,4,5,6-hexamethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1,2,4,5-tetramethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161126825
1,3-dibromo-2-(2,6-dibromo-3,4,5-trimethylphenyl)-4,5,6-trimethylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,2,3-trimethyl-5-(3,4,5-trimethylphenyl)benzene;1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)propan-2-yl]benzene;bis(1,3-xylene)
CID 159234655
4-(3-tert-butylphenyl)-1,2-dimethylbenzene
CID 59105932
toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161480766
1,3-dibromo-2-(2,6-dibromo-3,4,5-trimethylphenyl)-4,5,6-trimethylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,2,3-trimethyl-5-(3,4,5-trimethylphenyl)benzene;1,2,3-trimethyl-5-[2-(3,4,5-trimethylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene
CID 158380579
1-methyl-4-phenylnaphthalene;1-methyl-5-phenylnaphthalene;2-(4-methylphenyl)naphthalene;1,2-xylene;1,3-xylene;1,4-xylene
CID 162103415
1,4-bis(4-methylphenyl)benzene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1-methyl-3-(3-methylphenyl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1-methyl-3-[(4-methylphenyl)methyl]benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene
CID 158604193
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene
CID 158627561
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,3-dimethyl-5-phenylbenzene;1,2,3,4,5,6-hexamethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1,2,4,5-tetramethylbenzene;1,3-xylene;1,4-xylene
CID 159076135

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene?
The IUPAC name of 1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene (CID 159528182) is 1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene.
What is the SMILES notation for 1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene?
The canonical SMILES for 1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene is CC(C)(C)c1cccc(C(C)(C)C)c1.Cc1ccc(-c2ccc(C)c(C)c2)cc1C.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1ccc(Cc2ccccc2C)cc1.Cc1cccc(C)c1.Cc1cccc2c(C)cccc12.
What is the InChIKey of 1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene?
The InChIKey is MCQLADJCOHASCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C15H16.C14H14.C14H22.C12H12.C9H12.2C8H10/c1-11-5-7-15(9-13(11)3)16-8-6-12(2)14(4)10-16;1-12-7-9-14(10-8-12)11-15-6-4-3-5-13(15)2;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-7-4-5-8(2)9(3)6-7;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7/h5-10H,1-4H3;3-10H,11H2,1-2H3;3-10H,1-2H3;7-10H,1-6H3;3-8H,1-2H3;4-6H,1-3H3;2*3-6H,1-2H3.
What are the key properties of 1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene?
1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene has a molecular weight of 1267.97 g/mol, XLogP of 27.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylbenzene;1,5-dimethylnaphthalene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-2-[(4-methylphenyl)methyl]benzene;1,2,4-trimethylbenzene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 159528182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).