[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate

C37H76O4Si — CID 10258222

IUPAC[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCCCCCCOCC(CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C37H76O4Si/c1-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39-33-35(34-40-42(6,7)37(3,4)5)41-36(38)31-29-27-25-23-17-15-13-11-9-2/h35H,8-34H2,1-7H3
InChIKeyJYYMQODDONDIOB-UHFFFAOYSA-N
MW613.10 g/mol
LogP12.34
Rot. Bonds31

About [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate

[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate (PubChem CID 10258222) has the molecular formula C37H76O4Si and a molecular weight of 613.10 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate
PubChem CID10258222
Molecular FormulaC37H76O4Si
Molecular Weight613.10 g/mol
Exact Mass612.55
IUPAC Name[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCCCCCCOCC(CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C37H76O4Si/c1-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39-33-35(34-40-42(6,7)37(3,4)5)41-36(38)31-29-27-25-23-17-15-13-11-9-2/h35H,8-34H2,1-7H3
InChIKeyJYYMQODDONDIOB-UHFFFAOYSA-N
XLogP12.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.10
LogP ≤ 512.34
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

Tricaprin
CID 69310
Tripalmitin
CID 11147
Trilaurin
CID 10851
Tristearin
CID 11146
Glyceryl Tribehenate
CID 62726
Trimyristin
CID 11148
Triarachidin
CID 522017
Triundecanoin
CID 83574
1,3-Stearin-2-palmitin
CID 545567
TG(18:0/14:0/18:0)[iso3]
CID 545588
Glyceryl Triacetyl Hydroxystearate
CID 117954
Caprylic/Capric/Lauric Triglyceride
CID 121596031

Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate (CID 10258222) is [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate is CCCCCCCCCCCCCCCCOCC(CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate?
The InChIKey is JYYMQODDONDIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76O4Si/c1-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39-33-35(34-40-42(6,7)37(3,4)5)41-36(38)31-29-27-25-23-17-15-13-11-9-2/h35H,8-34H2,1-7H3.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate?
[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate has a molecular weight of 613.10 g/mol, XLogP of 12.34, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] dodecanoate is sourced from PubChem (CID 10258222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).