2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate

C75H104O6Si — CID 158944036

About 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate

2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate (PubChem CID 158944036) has the molecular formula C75H104O6Si and a molecular weight of 1129.74 g/mol. Its IUPAC name is 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate.

Molecular Properties

• Compound Name: 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
• PubChem CID: 158944036
• Molecular Formula: C75H104O6Si
• Molecular Weight: 1129.74 g/mol
• Exact Mass: 1128.76
• IUPAC Name: 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
• SMILES: CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cc2)c(C)c1.CCC(CC)(c1ccc(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1
• InChI: InChI=1S/C41H60O3Si.C34H44O3/c1-14-41(15-2,35-23-24-36(30(4)27-35)33-18-16-31(17-19-33)28-38(42)43-11)34-22-20-32(29(3)26-34)21-25-37(39(5,6)7)44-45(12,13)40(8,9)10;1-8-34(9-2,28-16-14-26(23(3)20-28)15-19-31(35)33(5,6)7)29-17-18-30(24(4)21-29)27-12-10-25(11-13-27)22-32(36)37/h16-20,22-24,26-27,37H,14-15,21,25,28H2,1-13H3;10-14,16-18,20-21,31,35H,8-9,15,19,22H2,1-7H3,(H,36,37)
• InChIKey: JKPHLJQPZIYOCM-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.74
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?

The IUPAC name of 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate (CID 158944036) is 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate.

What is the SMILES notation for 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?

The canonical SMILES for 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate is CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cc2)c(C)c1.CCC(CC)(c1ccc(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1.

What is the InChIKey of 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?

The InChIKey is JKPHLJQPZIYOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O3Si.C34H44O3/c1-14-41(15-2,35-23-24-36(30(4)27-35)33-18-16-31(17-19-33)28-38(42)43-11)34-22-20-32(29(3)26-34)21-25-37(39(5,6)7)44-45(12,13)40(8,9)10;1-8-34(9-2,28-16-14-26(23(3)20-28)15-19-31(35)33(5,6)7)29-17-18-30(24(4)21-29)27-12-10-25(11-13-27)22-32(36)37/h16-20,22-24,26-27,37H,14-15,21,25,28H2,1-13H3;10-14,16-18,20-21,31,35H,8-9,15,19,22H2,1-7H3,(H,36,37).

What are the key properties of 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?

2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate has a molecular weight of 1129.74 g/mol, XLogP of 19.20, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate is sourced from PubChem (CID 158944036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).