[tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C28H46O2Si — CID 91697182

IUPAC[tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H46O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(29)30-31(5,6)28(2,3)4/h8-9,11-12,14-15,17-18,20-21,23-24H,7,10,13,16,19,22,25-26H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-
InChIKeyCIORSZPTYHCMFP-MMRRFZAGSA-N
MW442.76 g/mol
LogP9.01
Rot. Bonds15

About [tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 91697182) has the molecular formula C28H46O2Si and a molecular weight of 442.76 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID91697182
Molecular FormulaC28H46O2Si
Molecular Weight442.76 g/mol
Exact Mass442.33
IUPAC Name[tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H46O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(29)30-31(5,6)28(2,3)4/h8-9,11-12,14-15,17-18,20-21,23-24H,7,10,13,16,19,22,25-26H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-
InChIKeyCIORSZPTYHCMFP-MMRRFZAGSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.76
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate with MolForge

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Related Compounds

Arachidonic acid, trimethylsilyl ester
CID 5366427
Tri(propan-2-yl)silyl pent-4-enoate
CID 10735566
Arachidonic acid, TBDMS
CID 6428868
cis-4,7,10,13,16,19-Docosahexaenoic acid, trimethylsilyl ester
CID 91696460
cis-5,8,11,14,17-Eicosapentaenoic acid, tert-butyldimethylsilyl ester
CID 91697183
cis-5,8,11-Eicosatrienoic acid, tert-butyldimethylsilyl ester
CID 91697195
gamma-Linolenic acid, tert-butyldimethylsilyl ester
CID 91697369
7,7-Dimethyl-(5Z,8Z)-eicosadienoic acid, tert-butyldimethylsilyl ester
CID 91697376
cis-5,8,11,14,17-Eicosapentaenoic acid, trimethylsilyl ester
CID 91697558
cis-5-Dodecenoic acid, tert-butyldimethylsilyl ester
CID 91738891
trans-4-Octenedioic acid, TMS
CID 91753103
methyl (E,7E)-7-(triethylsilylmethylidene)undec-4-enoate
CID 11393179

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 91697182) is [tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is CIORSZPTYHCMFP-MMRRFZAGSA-N. The full InChI is InChI=1S/C28H46O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(29)30-31(5,6)28(2,3)4/h8-9,11-12,14-15,17-18,20-21,23-24H,7,10,13,16,19,22,25-26H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-.
What are the key properties of [tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
[tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 442.76 g/mol, XLogP of 9.01, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 91697182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).