3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol

C68H80O8Si2 — CID 91231412

IUPAC3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol
SMILESCC(C)(Oc1ccc(CCCO[Si](C)(c2ccccc2)c2ccccc2)cc1)C1CO1.Cc1ccc(O)cc1.Cc1ccc(OCC(O)C(C)(C)Oc2ccc(CCCO[Si](C)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H40O4Si.C27H32O3Si.C7H8O/c1-27-17-21-29(22-18-27)36-26-33(35)34(2,3)38-30-23-19-28(20-24-30)12-11-25-37-39(4,31-13-7-5-8-14-31)32-15-9-6-10-16-32;1-27(2,26-21-28-26)30-23-18-16-22(17-19-23)11-10-20-29-31(3,24-12-6-4-7-13-24)25-14-8-5-9-15-25;1-6-2-4-7(8)5-3-6/h5-10,13-24,33,35H,11-12,25-26H2,1-4H3;4-9,12-19,26H,10-11,20-21H2,1-3H3;2-5,8H,1H3
InChIKeyBCTSDNFVMGTOEX-UHFFFAOYSA-N
MW1081.55 g/mol
LogP12.21
Rot. Bonds23

About 3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol

3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol (PubChem CID 91231412) has the molecular formula C68H80O8Si2 and a molecular weight of 1081.55 g/mol. Its IUPAC name is 3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol.

Molecular Properties

Compound Name3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol
PubChem CID91231412
Molecular FormulaC68H80O8Si2
Molecular Weight1081.55 g/mol
Exact Mass1080.54
IUPAC Name3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol
SMILESCC(C)(Oc1ccc(CCCO[Si](C)(c2ccccc2)c2ccccc2)cc1)C1CO1.Cc1ccc(O)cc1.Cc1ccc(OCC(O)C(C)(C)Oc2ccc(CCCO[Si](C)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H40O4Si.C27H32O3Si.C7H8O/c1-27-17-21-29(22-18-27)36-26-33(35)34(2,3)38-30-23-19-28(20-24-30)12-11-25-37-39(4,31-13-7-5-8-14-31)32-15-9-6-10-16-32;1-27(2,26-21-28-26)30-23-18-16-22(17-19-23)11-10-20-29-31(3,24-12-6-4-7-13-24)25-14-8-5-9-15-25;1-6-2-4-7(8)5-3-6/h5-10,13-24,33,35H,11-12,25-26H2,1-4H3;4-9,12-19,26H,10-11,20-21H2,1-3H3;2-5,8H,1H3
InChIKeyBCTSDNFVMGTOEX-UHFFFAOYSA-N
XLogP12.21
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.55
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol?
The IUPAC name of 3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol (CID 91231412) is 3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol.
What is the SMILES notation for 3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol?
The canonical SMILES for 3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol is CC(C)(Oc1ccc(CCCO[Si](C)(c2ccccc2)c2ccccc2)cc1)C1CO1.Cc1ccc(O)cc1.Cc1ccc(OCC(O)C(C)(C)Oc2ccc(CCCO[Si](C)(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol?
The InChIKey is BCTSDNFVMGTOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O4Si.C27H32O3Si.C7H8O/c1-27-17-21-29(22-18-27)36-26-33(35)34(2,3)38-30-23-19-28(20-24-30)12-11-25-37-39(4,31-13-7-5-8-14-31)32-15-9-6-10-16-32;1-27(2,26-21-28-26)30-23-18-16-22(17-19-23)11-10-20-29-31(3,24-12-6-4-7-13-24)25-14-8-5-9-15-25;1-6-2-4-7(8)5-3-6/h5-10,13-24,33,35H,11-12,25-26H2,1-4H3;4-9,12-19,26H,10-11,20-21H2,1-3H3;2-5,8H,1H3.
What are the key properties of 3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol?
3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol has a molecular weight of 1081.55 g/mol, XLogP of 12.21, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-1-(4-methylphenoxy)butan-2-ol;methyl-[3-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]propoxy]-diphenylsilane;4-methylphenol is sourced from PubChem (CID 91231412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).