1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene

C71H97BrO5 — CID 162242041

About 1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene

1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene (PubChem CID 162242041) has the molecular formula C71H97BrO5 and a molecular weight of 1110.46 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene.

Molecular Properties

• Compound Name: 1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene
• PubChem CID: 162242041
• Molecular Formula: C71H97BrO5
• Molecular Weight: 1110.46 g/mol
• Exact Mass: 1108.65
• IUPAC Name: 1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene
• SMILES: CC(=O)OC(C)(C)C.CC1CCCCC1.CCCOCc1ccc(C)cc1.CCCc1ccccc1.COc1ccc(C)cc1.Cc1ccc(Br)cc1.Cc1ccc2ccccc2c1.Cc1ccccc1.Cc1ccco1.[H][H]
• InChI: InChI=1S/C11H16O.C11H10.C9H12.C8H10O.C7H7Br.C7H14.C7H8.C6H12O2.C5H6O.H2/c1-3-8-12-9-11-6-4-10(2)5-7-11;1-9-6-7-10-4-2-3-5-11(10)8-9;1-2-6-9-7-4-3-5-8-9;1-7-3-5-8(9-2)6-4-7;1-6-2-4-7(8)5-3-6;2*1-7-5-3-2-4-6-7;1-5(7)8-6(2,3)4;1-5-3-2-4-6-5;/h4-7H,3,8-9H2,1-2H3;2-8H,1H3;3-5,7-8H,2,6H2,1H3;3-6H,1-2H3;2-5H,1H3;7H,2-6H2,1H3;2-6H,1H3;1-4H3;2-4H,1H3;1H
• InChIKey: ZWVIUXAFVNYZPK-UHFFFAOYSA-N
• XLogP: 21.23
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.46
LogP ≤ 5	21.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene?

The IUPAC name of 1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene (CID 162242041) is 1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene.

What is the SMILES notation for 1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene?

The canonical SMILES for 1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene is CC(=O)OC(C)(C)C.CC1CCCCC1.CCCOCc1ccc(C)cc1.CCCc1ccccc1.COc1ccc(C)cc1.Cc1ccc(Br)cc1.Cc1ccc2ccccc2c1.Cc1ccccc1.Cc1ccco1.[H][H].

What is the InChIKey of 1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene?

The InChIKey is ZWVIUXAFVNYZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C11H10.C9H12.C8H10O.C7H7Br.C7H14.C7H8.C6H12O2.C5H6O.H2/c1-3-8-12-9-11-6-4-10(2)5-7-11;1-9-6-7-10-4-2-3-5-11(10)8-9;1-2-6-9-7-4-3-5-8-9;1-7-3-5-8(9-2)6-4-7;1-6-2-4-7(8)5-3-6;2*1-7-5-3-2-4-6-7;1-5(7)8-6(2,3)4;1-5-3-2-4-6-5;/h4-7H,3,8-9H2,1-2H3;2-8H,1H3;3-5,7-8H,2,6H2,1H3;3-6H,1-2H3;2-5H,1H3;7H,2-6H2,1H3;2-6H,1H3;1-4H3;2-4H,1H3;1H.

What are the key properties of 1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene?

1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene has a molecular weight of 1110.46 g/mol, XLogP of 21.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-methylbenzene;tert-butyl acetate;1-methoxy-4-methylbenzene;methylcyclohexane;2-methylfuran;2-methylnaphthalene;1-methyl-4-(propoxymethyl)benzene;molecular hydrogen;propylbenzene;toluene is sourced from PubChem (CID 162242041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).