[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate

C41H82O4Si — CID 11039643

IUPAC[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate
SMILESC=CC(CCCCCCCCCCCCC)OCC(CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H82O4Si/c1-9-12-14-16-18-20-22-23-25-27-29-31-33-35-40(42)45-39(37-44-46(7,8)41(4,5)6)36-43-38(11-3)34-32-30-28-26-24-21-19-17-15-13-10-2/h11,38-39H,3,9-10,12-37H2,1-2,4-8H3
InChIKeyJINRJDICLGRYSF-UHFFFAOYSA-N
MW667.19 g/mol
LogP13.67
Rot. Bonds34

About [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate

[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate (PubChem CID 11039643) has the molecular formula C41H82O4Si and a molecular weight of 667.19 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate
PubChem CID11039643
Molecular FormulaC41H82O4Si
Molecular Weight667.19 g/mol
Exact Mass666.60
IUPAC Name[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate
SMILESC=CC(CCCCCCCCCCCCC)OCC(CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H82O4Si/c1-9-12-14-16-18-20-22-23-25-27-29-31-33-35-40(42)45-39(37-44-46(7,8)41(4,5)6)36-43-38(11-3)34-32-30-28-26-24-21-19-17-15-13-10-2/h11,38-39H,3,9-10,12-37H2,1-2,4-8H3
InChIKeyJINRJDICLGRYSF-UHFFFAOYSA-N
XLogP13.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.19
LogP ≤ 513.67
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Monooleoylglycerol trimethylsilyl ether
CID 5366386
9-Octadecenoic acid, 2-[(trimethylsilyl)oxy]-1-[[(trimethylsilyl)oxy]methyl]ethyl ester
CID 5366530
(z,z,z)9,12,15-Octadecatrienoic acid 2,3-bis[(trimethylsilyl)oxy]propyl ester
CID 21160049
9,12,15-Octadecatrienoic acid, 2-[(trimethylsilyl)oxy]-1-[[(trimethylsilyl)oxy]methyl]ethyl ester, (Z,Z,Z)-
CID 5362857
9,12,15-Octadecatrienoic acid, 2,3-bis[(trimethylsilyl)oxy]propyl ester, (Z,Z,Z)-
CID 5366384
2,3-Bis[(trimethylsilyl)oxy]propyl (9Z,12Z)-9,12-octadecadienoate
CID 5366692
2-Monolinoleoylglycerol trimethylsilyl ether
CID 5377604
(9Z,12Z,15Z)-2,2,8,8-Tetramethyl-3,7-dioxa-2,8-disilanonan-5-yl octadeca-9,12,15-trienoate
CID 21159708
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate
CID 11165843
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] hexadecanoate
CID 101724313
2-[(Trimethylsilyl)oxy]-1-([(trimethylsilyl)oxy]methyl)ethyl (9E)-9-OC tadecenoate
CID 552746
15-Isopropenyl-3-(trimethylsilyl)oxacyclopentadecan-2-one
CID 552374

Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate (CID 11039643) is [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate is C=CC(CCCCCCCCCCCCC)OCC(CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate?
The InChIKey is JINRJDICLGRYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82O4Si/c1-9-12-14-16-18-20-22-23-25-27-29-31-33-35-40(42)45-39(37-44-46(7,8)41(4,5)6)36-43-38(11-3)34-32-30-28-26-24-21-19-17-15-13-10-2/h11,38-39H,3,9-10,12-37H2,1-2,4-8H3.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate?
[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate has a molecular weight of 667.19 g/mol, XLogP of 13.67, 34 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-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 11039643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).