[4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate

C56H82O6Si2 — CID 154609892

IUPAC[4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(CCC[Si](C)(C)c2cc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc([Si](C)(C)CCCc3ccc(OC(=O)C(=C)C)cc3)c2OCCCO)cc1
InChIInChI=1S/C56H82O6Si2/c1-10-11-12-16-43-19-25-46(26-20-43)47-27-29-48(30-28-47)49-39-52(63(6,7)37-13-17-44-21-31-50(32-22-44)61-55(58)41(2)3)54(60-36-15-35-57)53(40-49)64(8,9)38-14-18-45-23-33-51(34-24-45)62-56(59)42(4)5/h21-24,31-34,39-40,43,46-48,57H,2,4,10-20,25-30,35-38H2,1,3,5-9H3
InChIKeyMRQSRYPRFTZSII-UHFFFAOYSA-N
MW907.44 g/mol
LogP13.17
Rot. Bonds24

About [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate

[4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate (PubChem CID 154609892) has the molecular formula C56H82O6Si2 and a molecular weight of 907.44 g/mol. Its IUPAC name is [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate
PubChem CID154609892
Molecular FormulaC56H82O6Si2
Molecular Weight907.44 g/mol
Exact Mass906.56
IUPAC Name[4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(CCC[Si](C)(C)c2cc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc([Si](C)(C)CCCc3ccc(OC(=O)C(=C)C)cc3)c2OCCCO)cc1
InChIInChI=1S/C56H82O6Si2/c1-10-11-12-16-43-19-25-46(26-20-43)47-27-29-48(30-28-47)49-39-52(63(6,7)37-13-17-44-21-31-50(32-22-44)61-55(58)41(2)3)54(60-36-15-35-57)53(40-49)64(8,9)38-14-18-45-23-33-51(34-24-45)62-56(59)42(4)5/h21-24,31-34,39-40,43,46-48,57H,2,4,10-20,25-30,35-38H2,1,3,5-9H3
InChIKeyMRQSRYPRFTZSII-UHFFFAOYSA-N
XLogP13.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.44
LogP ≤ 513.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]-λ4-sulfanyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethyl-λ4-sulfanyl]propyl]phenyl] 2-methylprop-2-enoate
CID 155017768
3-[[2-ethoxy-3-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl-dimethylsilyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 154609875
1,3-dibromo-2-ethoxy-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;2,6-dibromo-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[[3-[dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]silyl]-2-ethoxy-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl 2-methylprop-2-enoate;[3-dimethylsilyl-2-ethoxy-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilane;4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol
CID 160751663
[4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 89349323
2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193181
[4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 89417596
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526949
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
[5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-hydroxypropyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate
CID 153277125
4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol
CID 159280590
[4-[3-[dimethyl(trimethylsilyloxy)silyl]propyl]phenyl] 2-methylprop-2-enoate
CID 153316400

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate (CID 154609892) is [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(CCC[Si](C)(C)c2cc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc([Si](C)(C)CCCc3ccc(OC(=O)C(=C)C)cc3)c2OCCCO)cc1.
What is the InChIKey of [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is MRQSRYPRFTZSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82O6Si2/c1-10-11-12-16-43-19-25-46(26-20-43)47-27-29-48(30-28-47)49-39-52(63(6,7)37-13-17-44-21-31-50(32-22-44)61-55(58)41(2)3)54(60-36-15-35-57)53(40-49)64(8,9)38-14-18-45-23-33-51(34-24-45)62-56(59)42(4)5/h21-24,31-34,39-40,43,46-48,57H,2,4,10-20,25-30,35-38H2,1,3,5-9H3.
What are the key properties of [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate?
[4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 907.44 g/mol, XLogP of 13.17, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[3-[dimethyl-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propyl]silyl]-2-(3-hydroxypropoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-dimethylsilyl]propyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 154609892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).