[3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate

C47H78O5Si — CID 123285250

IUPAC[3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC([SiH3])(c1ccccc1)C(COC(C)(C)C)(OC(=O)CCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C47H78O5Si/c1-6-8-10-12-14-16-18-20-22-24-32-38-43(48)51-46(40-50-45(3,4)5,41-34-28-26-29-35-41)47(53,42-36-30-27-31-37-42)52-44(49)39-33-25-23-21-19-17-15-13-11-9-7-2/h26-31,34-37H,6-25,32-33,38-40H2,1-5,53H3
InChIKeyZTZZDFSCKJESHV-UHFFFAOYSA-N
MW751.22 g/mol
LogP12.40
Rot. Bonds31

About [3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate

[3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate (PubChem CID 123285250) has the molecular formula C47H78O5Si and a molecular weight of 751.22 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate
PubChem CID123285250
Molecular FormulaC47H78O5Si
Molecular Weight751.22 g/mol
Exact Mass750.56
IUPAC Name[3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC([SiH3])(c1ccccc1)C(COC(C)(C)C)(OC(=O)CCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C47H78O5Si/c1-6-8-10-12-14-16-18-20-22-24-32-38-43(48)51-46(40-50-45(3,4)5,41-34-28-26-29-35-41)47(53,42-36-30-27-31-37-42)52-44(49)39-33-25-23-21-19-17-15-13-11-9-7-2/h26-31,34-37H,6-25,32-33,38-40H2,1-5,53H3
InChIKeyZTZZDFSCKJESHV-UHFFFAOYSA-N
XLogP12.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.22
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

trityl hexadecanoate
CID 142645574
2-phenylpropan-2-yl dodecaneperoxoate
CID 139990274
tert-butyl octacosanoate
CID 174872722
tert-butyl octanoate;oxalic acid
CID 175523196
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl dodecanoate;hydrate
CID 159574999
(3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate
CID 67855209
1-tert-butylperoxyhexane;dodecanoyl dodecaneperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174387799
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate (CID 123285250) is [3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC([SiH3])(c1ccccc1)C(COC(C)(C)C)(OC(=O)CCCCCCCCCCCCC)c1ccccc1.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate?
The InChIKey is ZTZZDFSCKJESHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78O5Si/c1-6-8-10-12-14-16-18-20-22-24-32-38-43(48)51-46(40-50-45(3,4)5,41-34-28-26-29-35-41)47(53,42-36-30-27-31-37-42)52-44(49)39-33-25-23-21-19-17-15-13-11-9-7-2/h26-31,34-37H,6-25,32-33,38-40H2,1-5,53H3.
What are the key properties of [3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate?
[3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate has a molecular weight of 751.22 g/mol, XLogP of 12.40, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 123285250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).