[5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate

C29H42O3Si — CID 153277106

IUPAC[5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CCC[Si](C)(C)c1ccc(-c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C29H42O3Si/c1-6-7-8-10-24-12-14-26(15-13-24)27-16-18-28(19-17-27)33(4,5)20-9-11-25(21-30)22-32-29(31)23(2)3/h12-19,25,30H,2,6-11,20-22H2,1,3-5H3
InChIKeyYSHJHGACYIAXTN-UHFFFAOYSA-N
MW466.74 g/mol
LogP6.51
Rot. Bonds14

About [5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate

[5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate (PubChem CID 153277106) has the molecular formula C29H42O3Si and a molecular weight of 466.74 g/mol. Its IUPAC name is [5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
PubChem CID153277106
Molecular FormulaC29H42O3Si
Molecular Weight466.74 g/mol
Exact Mass466.29
IUPAC Name[5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CCC[Si](C)(C)c1ccc(-c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C29H42O3Si/c1-6-7-8-10-24-12-14-26(15-13-24)27-16-18-28(19-17-27)33(4,5)20-9-11-25(21-30)22-32-29(31)23(2)3/h12-19,25,30H,2,6-11,20-22H2,1,3-5H3
InChIKeyYSHJHGACYIAXTN-UHFFFAOYSA-N
XLogP6.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277038
[5-[dimethyl-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277148
[5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]cyclohexyl]cyclohexyl]oxy-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153276935
[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate
CID 134244759
[5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 147692948
[2-[[4-[4-(4-butylphenyl)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;2-[[4-[4-(4-butylphenyl)phenyl]phenyl]methyl]propane-1,3-diol;2-methylprop-2-enoic acid;molecular iodine;triiodide;hydroiodide
CID 159468041
[2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 153277071
[2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate
CID 134246772
3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 153276942
[5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304360
[2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 138529257
[5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate
CID 153277134

Frequently Asked Questions

What is the IUPAC name of [5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate?
The IUPAC name of [5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate (CID 153277106) is [5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)CCC[Si](C)(C)c1ccc(-c2ccc(CCCCC)cc2)cc1.
What is the InChIKey of [5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate?
The InChIKey is YSHJHGACYIAXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3Si/c1-6-7-8-10-24-12-14-26(15-13-24)27-16-18-28(19-17-27)33(4,5)20-9-11-25(21-30)22-32-29(31)23(2)3/h12-19,25,30H,2,6-11,20-22H2,1,3-5H3.
What are the key properties of [5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate?
[5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate has a molecular weight of 466.74 g/mol, XLogP of 6.51, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153277106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).