1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane

C55H100 — CID 160607866

About 1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane

1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane (PubChem CID 160607866) has the molecular formula C55H100 and a molecular weight of 761.40 g/mol. Its IUPAC name is 1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane.

Molecular Properties

• Compound Name: 1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane
• PubChem CID: 160607866
• Molecular Formula: C55H100
• Molecular Weight: 761.40 g/mol
• Exact Mass: 760.78
• IUPAC Name: 1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane
• SMILES: C.C.C.CC.CC.CC.CC.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C)c(C(C)C)c1.Cc1cccc(C(C)C)c1C.Cc1cccc(C)c1C(C)C
• InChI: InChI=1S/4C11H16.4C2H6.3CH4/c1-8(2)11-6-5-9(3)7-10(11)4;1-8(2)11-7-9(3)5-6-10(11)4;1-8(2)11-7-5-6-9(3)10(11)4;1-8(2)11-9(3)6-5-7-10(11)4;4*1-2;;;/h4*5-8H,1-4H3;4*1-2H3;3*1H4
• InChIKey: RFCSFINSUMKCPM-UHFFFAOYSA-N
• XLogP: 19.72
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.40
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane?

The IUPAC name of 1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane (CID 160607866) is 1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane.

What is the SMILES notation for 1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane?

The canonical SMILES for 1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane is C.C.C.CC.CC.CC.CC.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C)c(C(C)C)c1.Cc1cccc(C(C)C)c1C.Cc1cccc(C)c1C(C)C.

What is the InChIKey of 1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane?

The InChIKey is RFCSFINSUMKCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H16.4C2H6.3CH4/c1-8(2)11-6-5-9(3)7-10(11)4;1-8(2)11-7-9(3)5-6-10(11)4;1-8(2)11-7-5-6-9(3)10(11)4;1-8(2)11-9(3)6-5-7-10(11)4;4*1-2;;;/h4*5-8H,1-4H3;4*1-2H3;3*1H4.

What are the key properties of 1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane?

1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane has a molecular weight of 761.40 g/mol, XLogP of 19.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane is sourced from PubChem (CID 160607866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).