octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate

C43H72O3Si — CID 70612367

IUPACoctadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O[Si](C)(C)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C43H72O3Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-33-45-40(44)32-31-36-34-38(42(2,3)4)41(39(35-36)43(5,6)7)46-47(8,9)37-29-26-25-27-30-37/h25-27,29-30,34-35H,10-24,28,31-33H2,1-9H3
InChIKeyIRFNRBAIFGRUCM-UHFFFAOYSA-N
MW665.13 g/mol
LogP12.51
Rot. Bonds23

About octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate

octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate (PubChem CID 70612367) has the molecular formula C43H72O3Si and a molecular weight of 665.13 g/mol. Its IUPAC name is octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate.

Molecular Properties

Compound Nameoctadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate
PubChem CID70612367
Molecular FormulaC43H72O3Si
Molecular Weight665.13 g/mol
Exact Mass664.53
IUPAC Nameoctadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O[Si](C)(C)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C43H72O3Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-33-45-40(44)32-31-36-34-38(42(2,3)4)41(39(35-36)43(5,6)7)46-47(8,9)37-29-26-25-27-30-37/h25-27,29-30,34-35H,10-24,28,31-33H2,1-9H3
InChIKeyIRFNRBAIFGRUCM-UHFFFAOYSA-N
XLogP12.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.13
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
CID 140971201
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
CID 151706336
2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate
CID 22360656
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate
CID 118443353
bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium
CID 87135161
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate?
The IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate (CID 70612367) is octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate.
What is the SMILES notation for octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate?
The canonical SMILES for octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O[Si](C)(C)c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate?
The InChIKey is IRFNRBAIFGRUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72O3Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-33-45-40(44)32-31-36-34-38(42(2,3)4)41(39(35-36)43(5,6)7)46-47(8,9)37-29-26-25-27-30-37/h25-27,29-30,34-35H,10-24,28,31-33H2,1-9H3.
What are the key properties of octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate?
octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate has a molecular weight of 665.13 g/mol, XLogP of 12.51, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate is sourced from PubChem (CID 70612367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).