cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene

C68H115NO — CID 158878620

About cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene

cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene (PubChem CID 158878620) has the molecular formula C68H115NO and a molecular weight of 962.67 g/mol. Its IUPAC name is cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene.

Molecular Properties

• Compound Name: cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene
• PubChem CID: 158878620
• Molecular Formula: C68H115NO
• Molecular Weight: 962.67 g/mol
• Exact Mass: 961.90
• IUPAC Name: cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene
• SMILES: C.C.C.C.C.C.CC(C)C.CC(C)Cc1ccccc1.CC(C)c1ccccc1.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)nc1
• InChI: InChI=1S/C10H14O.3C10H14.C9H13N.C9H12.C4H10.6CH4/c1-8(2)9-4-6-10(11-3)7-5-9;2*1-8(2)10-6-4-9(3)5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9;1-4(2)3;;;;;;/h4-8H,1-3H3;2*4-8H,1-3H3;3-7,9H,8H2,1-2H3;4-7H,1-3H3;3-8H,1-2H3;4H,1-3H3;6*1H4
• InChIKey: JCTGOOIZRLKDKH-UHFFFAOYSA-N
• XLogP: 22.74
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.67
LogP ≤ 5	22.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene?

The IUPAC name of cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene (CID 158878620) is cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene.

What is the SMILES notation for cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene?

The canonical SMILES for cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene is C.C.C.C.C.C.CC(C)C.CC(C)Cc1ccccc1.CC(C)c1ccccc1.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)nc1.

What is the InChIKey of cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene?

The InChIKey is JCTGOOIZRLKDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.3C10H14.C9H13N.C9H12.C4H10.6CH4/c1-8(2)9-4-6-10(11-3)7-5-9;2*1-8(2)10-6-4-9(3)5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9;1-4(2)3;;;;;;/h4-8H,1-3H3;2*4-8H,1-3H3;3-7,9H,8H2,1-2H3;4-7H,1-3H3;3-8H,1-2H3;4H,1-3H3;6*1H4.

What are the key properties of cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene?

cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene has a molecular weight of 962.67 g/mol, XLogP of 22.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene is sourced from PubChem (CID 158878620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).