[tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate

C16H32O2Si — CID 88796042

IUPAC[tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate
SMILESCC(C)C/C=C/[C@@H](C)CC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O2Si/c1-13(2)10-9-11-14(3)12-15(17)18-19(7,8)16(4,5)6/h9,11,13-14H,10,12H2,1-8H3/b11-9+/t14-/m1/s1
InChIKeyQVFDPNHDYGWZKA-CFRMROPGSA-N
MW284.52 g/mol
LogP5.16
Rot. Bonds6

About [tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate

[tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate (PubChem CID 88796042) has the molecular formula C16H32O2Si and a molecular weight of 284.52 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate
PubChem CID88796042
Molecular FormulaC16H32O2Si
Molecular Weight284.52 g/mol
Exact Mass284.22
IUPAC Name[tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate
SMILESCC(C)C/C=C/[C@@H](C)CC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O2Si/c1-13(2)10-9-11-14(3)12-15(17)18-19(7,8)16(4,5)6/h9,11,13-14H,10,12H2,1-8H3/b11-9+/t14-/m1/s1
InChIKeyQVFDPNHDYGWZKA-CFRMROPGSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.52
LogP ≤ 55.16
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'}

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Related Compounds

(4E,7Z)-3-[(Z)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]deca-4,7-dienoic acid
CID 134946257
Arachidonic acid, TBDMS
CID 6428868
cis-4,7,10,13,16,19-Docosahexaenoic acid, trimethylsilyl ester
CID 91696460
cis-4,7,10,13,16,19-Docosahexaenoic acid, tert-butyldimethylsilyl ester
CID 91697182
cis-5,8,11,14,17-Eicosapentaenoic acid, tert-butyldimethylsilyl ester
CID 91697183
cis-5,8,11,14,17-Eicosapentaenoic acid, trimethylsilyl ester
CID 91697558
cis-5-Dodecenoic acid, tert-butyldimethylsilyl ester
CID 91738891
(4S)-2,2-ditert-butyl-4-methyl-4-[(E,2R)-5-methylhex-3-en-2-yl]oxasilolan-5-one
CID 16071698
ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate
CID 135084243
2-Methyl-4-pentenoic acid, trimethylsilyl ester
CID 552477
2-Methylpent-4-enoic acid,methyl(tetramethylene)silyl ester
CID 567524
Methyl 8-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate
CID 54374029

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate (CID 88796042) is [tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate is CC(C)C/C=C/[C@@H](C)CC(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate?
The InChIKey is QVFDPNHDYGWZKA-CFRMROPGSA-N. The full InChI is InChI=1S/C16H32O2Si/c1-13(2)10-9-11-14(3)12-15(17)18-19(7,8)16(4,5)6/h9,11,13-14H,10,12H2,1-8H3/b11-9+/t14-/m1/s1.
What are the key properties of [tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate?
[tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate has a molecular weight of 284.52 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] (E,3S)-3,7-dimethyloct-4-enoate is sourced from PubChem (CID 88796042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).