benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one)

C60H74O8 — CID 159006703

About benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one)

benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one) (PubChem CID 159006703) has the molecular formula C60H74O8 and a molecular weight of 923.24 g/mol. Its IUPAC name is benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one).

Molecular Properties

• Compound Name: benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one)
• PubChem CID: 159006703
• Molecular Formula: C60H74O8
• Molecular Weight: 923.24 g/mol
• Exact Mass: 922.54
• IUPAC Name: benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one)
• SMILES: CC(C)=O.CC(C)=O.COc1ccc(C(C)(C)c2ccc(OC(C)=O)cc2)cc1.COc1ccc(C2(c3ccc(OC(C)=O)cc3)CC(C)CC(C)(C)C2)cc1.c1ccccc1.c1ccccc1
• InChI: InChI=1S/C24H30O3.C18H20O3.2C6H6.2C3H6O/c1-17-14-23(3,4)16-24(15-17,19-6-10-21(26-5)11-7-19)20-8-12-22(13-9-20)27-18(2)25;1-13(19)21-17-11-7-15(8-12-17)18(2,3)14-5-9-16(20-4)10-6-14;2*1-2-4-6-5-3-1;2*1-3(2)4/h6-13,17H,14-16H2,1-5H3;5-12H,1-4H3;2*1-6H;2*1-2H3
• InChIKey: JRZWDFLUPGXESB-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.24
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one)?

The IUPAC name of benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one) (CID 159006703) is benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one).

What is the SMILES notation for benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one)?

The canonical SMILES for benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one) is CC(C)=O.CC(C)=O.COc1ccc(C(C)(C)c2ccc(OC(C)=O)cc2)cc1.COc1ccc(C2(c3ccc(OC(C)=O)cc3)CC(C)CC(C)(C)C2)cc1.c1ccccc1.c1ccccc1.

What is the InChIKey of benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one)?

The InChIKey is JRZWDFLUPGXESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3.C18H20O3.2C6H6.2C3H6O/c1-17-14-23(3,4)16-24(15-17,19-6-10-21(26-5)11-7-19)20-8-12-22(13-9-20)27-18(2)25;1-13(19)21-17-11-7-15(8-12-17)18(2,3)14-5-9-16(20-4)10-6-14;2*1-2-4-6-5-3-1;2*1-3(2)4/h6-13,17H,14-16H2,1-5H3;5-12H,1-4H3;2*1-6H;2*1-2H3.

What are the key properties of benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one)?

benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one) has a molecular weight of 923.24 g/mol, XLogP of 14.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one) is sourced from PubChem (CID 159006703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).