1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene

C31H44 — CID 158669113

About 1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene

1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene (PubChem CID 158669113) has the molecular formula C31H44 and a molecular weight of 416.69 g/mol. Its IUPAC name is 1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene.

Molecular Properties

• Compound Name: 1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
• PubChem CID: 158669113
• Molecular Formula: C31H44
• Molecular Weight: 416.69 g/mol
• Exact Mass: 416.34
• IUPAC Name: 1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
• SMILES: Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
• InChI: InChI=1S/C11H16.2C10H14/c1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3/h5-8H,1-4H3;2*4-8H,1-3H3
• InChIKey: IDSONTGXLTVLKA-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.69
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

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

The IUPAC name of 1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene (CID 158669113) is 1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene.

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

The canonical SMILES for 1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene is Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.

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

The InChIKey is IDSONTGXLTVLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.2C10H14/c1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3/h5-8H,1-4H3;2*4-8H,1-3H3.

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

1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene has a molecular weight of 416.69 g/mol, XLogP of 9.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene is sourced from PubChem (CID 158669113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).