1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene

C77H102 — CID 159141224

IUPAC1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene
SMILESCc1cc(C)c2ccccc2c1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C2CCCC2)c1.Cc1cc(C)cc(C2CCCCC2)c1.Cc1ccc(C)cc1
InChIInChI=1S/C14H20.C13H18.C12H12.C12H18.2C9H12.C8H10/c1-11-8-12(2)10-14(9-11)13-6-4-3-5-7-13;1-10-7-11(2)9-13(8-10)12-5-3-4-6-12;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-9-6-10(2)8-11(7-9)12(3,4)5;2*1-7-4-8(2)6-9(3)5-7;1-7-3-5-8(2)6-4-7/h8-10,13H,3-7H2,1-2H3;7-9,12H,3-6H2,1-2H3;3-8H,1-2H3;6-8H,1-5H3;2*4-6H,1-3H3;3-6H,1-2H3
InChIKeyKICQKVXPEUEUOJ-UHFFFAOYSA-N
MW1027.66 g/mol
LogP22.90
Rot. Bonds2

About 1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene

1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene (PubChem CID 159141224) has the molecular formula C77H102 and a molecular weight of 1027.66 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene
PubChem CID159141224
Molecular FormulaC77H102
Molecular Weight1027.66 g/mol
Exact Mass1026.80
IUPAC Name1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene
SMILESCc1cc(C)c2ccccc2c1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C2CCCC2)c1.Cc1cc(C)cc(C2CCCCC2)c1.Cc1ccc(C)cc1
InChIInChI=1S/C14H20.C13H18.C12H12.C12H18.2C9H12.C8H10/c1-11-8-12(2)10-14(9-11)13-6-4-3-5-7-13;1-10-7-11(2)9-13(8-10)12-5-3-4-6-12;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-9-6-10(2)8-11(7-9)12(3,4)5;2*1-7-4-8(2)6-9(3)5-7;1-7-3-5-8(2)6-4-7/h8-10,13H,3-7H2,1-2H3;7-9,12H,3-6H2,1-2H3;3-8H,1-2H3;6-8H,1-5H3;2*4-6H,1-3H3;3-6H,1-2H3
InChIKeyKICQKVXPEUEUOJ-UHFFFAOYSA-N
XLogP22.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.66
LogP ≤ 522.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene?
The IUPAC name of 1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene (CID 159141224) is 1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene.
What is the SMILES notation for 1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene?
The canonical SMILES for 1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene is Cc1cc(C)c2ccccc2c1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C2CCCC2)c1.Cc1cc(C)cc(C2CCCCC2)c1.Cc1ccc(C)cc1.
What is the InChIKey of 1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene?
The InChIKey is KICQKVXPEUEUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20.C13H18.C12H12.C12H18.2C9H12.C8H10/c1-11-8-12(2)10-14(9-11)13-6-4-3-5-7-13;1-10-7-11(2)9-13(8-10)12-5-3-4-6-12;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-9-6-10(2)8-11(7-9)12(3,4)5;2*1-7-4-8(2)6-9(3)5-7;1-7-3-5-8(2)6-4-7/h8-10,13H,3-7H2,1-2H3;7-9,12H,3-6H2,1-2H3;3-8H,1-2H3;6-8H,1-5H3;2*4-6H,1-3H3;3-6H,1-2H3.
What are the key properties of 1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene?
1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene has a molecular weight of 1027.66 g/mol, XLogP of 22.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethylbenzene;1-cyclohexyl-3,5-dimethylbenzene;1-cyclopentyl-3,5-dimethylbenzene;1,3-dimethylnaphthalene;bis(1,3,5-trimethylbenzene);1,4-xylene is sourced from PubChem (CID 159141224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).