cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine

C118H161N5O3 — CID 158393945

About cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine

cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine (PubChem CID 158393945) has the molecular formula C118H161N5O3 and a molecular weight of 1697.62 g/mol. Its IUPAC name is cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine.

Molecular Properties

• Compound Name: cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine
• PubChem CID: 158393945
• Molecular Formula: C118H161N5O3
• Molecular Weight: 1697.62 g/mol
• Exact Mass: 1696.26
• IUPAC Name: cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine
• SMILES: C.CC(=O)Oc1cc(C(C)C)ccc1C.CC(C)CCC1=CCc2ccccc21.CC(C)Cc1cccc2ccccc12.CC(C)Cc1ccccn1.CC(C)c1ccc(-c2ccon2)cc1.CC(C)c1ccc(N2CCCCC2)cc1.CC(C)c1ccc(N2CCNCC2)cc1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C
• InChI: InChI=1S/C14H21N.C14H16.C14H18.C13H20N2.C12H13NO.C12H16O2.2C10H14.C9H13N.C9H12.CH4/c1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-11(2)10-13-8-5-7-12-6-3-4-9-14(12)13;1-11(2)7-8-13-10-9-12-5-3-4-6-14(12)13;1-11(2)12-3-5-13(6-4-12)15-9-7-14-8-10-15;1-9(2)10-3-5-11(6-4-10)12-7-8-14-13-12;1-8(2)11-6-5-9(3)12(7-11)14-10(4)13;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)7-9-5-3-4-6-10-9;1-8(2)9-6-4-3-5-7-9;/h6-9,12H,3-5,10-11H2,1-2H3;3-9,11H,10H2,1-2H3;3-6,10-11H,7-9H2,1-2H3;3-6,11,14H,7-10H2,1-2H3;3-9H,1-2H3;5-8H,1-4H3;2*4-8H,1-3H3;3-6,8H,7H2,1-2H3;3-8H,1-2H3;1H4
• InChIKey: GXHRVKVCYFRRFL-UHFFFAOYSA-N
• XLogP: 32.59
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1697.62
LogP ≤ 5	32.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine?

The IUPAC name of cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine (CID 158393945) is cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine.

What is the SMILES notation for cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine?

The canonical SMILES for cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine is C.CC(=O)Oc1cc(C(C)C)ccc1C.CC(C)CCC1=CCc2ccccc21.CC(C)Cc1cccc2ccccc12.CC(C)Cc1ccccn1.CC(C)c1ccc(-c2ccon2)cc1.CC(C)c1ccc(N2CCCCC2)cc1.CC(C)c1ccc(N2CCNCC2)cc1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C.

What is the InChIKey of cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine?

The InChIKey is GXHRVKVCYFRRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.C14H16.C14H18.C13H20N2.C12H13NO.C12H16O2.2C10H14.C9H13N.C9H12.CH4/c1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-11(2)10-13-8-5-7-12-6-3-4-9-14(12)13;1-11(2)7-8-13-10-9-12-5-3-4-6-14(12)13;1-11(2)12-3-5-13(6-4-12)15-9-7-14-8-10-15;1-9(2)10-3-5-11(6-4-10)12-7-8-14-13-12;1-8(2)11-6-5-9(3)12(7-11)14-10(4)13;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)7-9-5-3-4-6-10-9;1-8(2)9-6-4-3-5-7-9;/h6-9,12H,3-5,10-11H2,1-2H3;3-9,11H,10H2,1-2H3;3-6,10-11H,7-9H2,1-2H3;3-6,11,14H,7-10H2,1-2H3;3-9H,1-2H3;5-8H,1-4H3;2*4-8H,1-3H3;3-6,8H,7H2,1-2H3;3-8H,1-2H3;1H4.

What are the key properties of cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine?

cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine has a molecular weight of 1697.62 g/mol, XLogP of 32.59, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;methane;3-(3-methylbutyl)-1H-indene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;(2-methyl-5-propan-2-ylphenyl) acetate;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(4-propan-2-ylphenyl)-1,2-oxazole;1-(4-propan-2-ylphenyl)piperazine;1-(4-propan-2-ylphenyl)piperidine is sourced from PubChem (CID 158393945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).