1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene

C84H119Cl — CID 157341335

About 1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene

1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene (PubChem CID 157341335) has the molecular formula C84H119Cl and a molecular weight of 1164.33 g/mol. Its IUPAC name is 1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene.

Molecular Properties

• Compound Name: 1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene
• PubChem CID: 157341335
• Molecular Formula: C84H119Cl
• Molecular Weight: 1164.33 g/mol
• Exact Mass: 1162.90
• IUPAC Name: 1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene
• SMILES: C.C=C(C)c1cccc(C)c1C.CCc1cccc(C)c1C.Cc1c(C(C)C)cccc1C(C)C.Cc1cc(C)c(C)c(C)c1.Cc1cccc(C(C)C)c1C.Cc1cccc(C)c1C.Cc1cccc(Cl)c1C.Cc1ccccc1C(C)(C)C
• InChI: InChI=1S/C13H20.2C11H16.C11H14.2C10H14.C9H12.C8H9Cl.CH4/c1-9(2)12-7-6-8-13(10(3)4)11(12)5;1-9-7-5-6-8-10(9)11(2,3)4;2*1-8(2)11-7-5-6-9(3)10(11)4;1-7-5-8(2)10(4)9(3)6-7;1-4-10-7-5-6-8(2)9(10)3;1-7-5-4-6-8(2)9(7)3;1-6-4-3-5-8(9)7(6)2;/h6-10H,1-5H3;2*5-8H,1-4H3;5-7H,1H2,2-4H3;5-6H,1-4H3;5-7H,4H2,1-3H3;4-6H,1-3H3;3-5H,1-2H3;1H4
• InChIKey: BGKWSPLCJXMITK-UHFFFAOYSA-N
• XLogP: 26.29
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1164.33
LogP ≤ 5	26.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene?

The IUPAC name of 1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene (CID 157341335) is 1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene.

What is the SMILES notation for 1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene?

The canonical SMILES for 1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene is C.C=C(C)c1cccc(C)c1C.CCc1cccc(C)c1C.Cc1c(C(C)C)cccc1C(C)C.Cc1cc(C)c(C)c(C)c1.Cc1cccc(C(C)C)c1C.Cc1cccc(C)c1C.Cc1cccc(Cl)c1C.Cc1ccccc1C(C)(C)C.

What is the InChIKey of 1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene?

The InChIKey is BGKWSPLCJXMITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.2C11H16.C11H14.2C10H14.C9H12.C8H9Cl.CH4/c1-9(2)12-7-6-8-13(10(3)4)11(12)5;1-9-7-5-6-8-10(9)11(2,3)4;2*1-8(2)11-7-5-6-9(3)10(11)4;1-7-5-8(2)10(4)9(3)6-7;1-4-10-7-5-6-8(2)9(10)3;1-7-5-4-6-8(2)9(7)3;1-6-4-3-5-8(9)7(6)2;/h6-10H,1-5H3;2*5-8H,1-4H3;5-7H,1H2,2-4H3;5-6H,1-4H3;5-7H,4H2,1-3H3;4-6H,1-3H3;3-5H,1-2H3;1H4.

What are the key properties of 1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene?

1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene has a molecular weight of 1164.33 g/mol, XLogP of 26.29, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene is sourced from PubChem (CID 157341335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).