[5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate

C27H50O4Si2 — CID 163284383

IUPAC[5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate
SMILESCC(C)[Si](OC(CCCOC(=O)c1ccccc1)CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H50O4Si2/c1-21(2)33(22(3)4,23(5)6)31-25(20-30-32(10,11)27(7,8)9)18-15-19-29-26(28)24-16-13-12-14-17-24/h12-14,16-17,21-23,25H,15,18-20H2,1-11H3
InChIKeyVLHLALCROPKRIJ-UHFFFAOYSA-N
MW494.87 g/mol
LogP8.21
Rot. Bonds13

About [5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate

[5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate (PubChem CID 163284383) has the molecular formula C27H50O4Si2 and a molecular weight of 494.87 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate.

Molecular Properties

Compound Name[5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate
PubChem CID163284383
Molecular FormulaC27H50O4Si2
Molecular Weight494.87 g/mol
Exact Mass494.32
IUPAC Name[5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate
SMILESCC(C)[Si](OC(CCCOC(=O)c1ccccc1)CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H50O4Si2/c1-21(2)33(22(3)4,23(5)6)31-25(20-30-32(10,11)27(7,8)9)18-15-19-29-26(28)24-16-13-12-14-17-24/h12-14,16-17,21-23,25H,15,18-20H2,1-11H3
InChIKeyVLHLALCROPKRIJ-UHFFFAOYSA-N
XLogP8.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.87
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypentyl] benzoate
CID 175572844
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate
CID 11438668
4-methylheptyl benzoate
CID 163114376
4-bromopentyl benzoate
CID 11288720
4-methoxypentyl benzoate
CID 177401647
14-methylpentadecyl benzoate
CID 141181298
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate
CID 156755731
[(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate
CID 122384126
5-methyldecyl benzoate
CID 100952637
4,4-dichlorobutyl benzoate
CID 154188373

Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate?
The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate (CID 163284383) is [5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate.
What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate?
The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate is CC(C)[Si](OC(CCCOC(=O)c1ccccc1)CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate?
The InChIKey is VLHLALCROPKRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4Si2/c1-21(2)33(22(3)4,23(5)6)31-25(20-30-32(10,11)27(7,8)9)18-15-19-29-26(28)24-16-13-12-14-17-24/h12-14,16-17,21-23,25H,15,18-20H2,1-11H3.
What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate?
[5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate has a molecular weight of 494.87 g/mol, XLogP of 8.21, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate is sourced from PubChem (CID 163284383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).