tert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate

C19H36O3Si — CID 10617156

IUPACtert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate
SMILESC=C[C@@H](C)[C@H](C/C=C/C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O3Si/c1-11-15(2)16(22-23(9,10)19(6,7)8)13-12-14-17(20)21-18(3,4)5/h11-12,14-16H,1,13H2,2-10H3/b14-12+/t15-,16+/m1/s1
InChIKeyVOGOXYBBJAFYTC-VSFMZDRDSA-N
MW340.58 g/mol
LogP5.49
Rot. Bonds7

About tert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate

tert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate (PubChem CID 10617156) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is tert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate
PubChem CID10617156
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Nametert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate
SMILESC=C[C@@H](C)[C@H](C/C=C/C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O3Si/c1-11-15(2)16(22-23(9,10)19(6,7)8)13-12-14-17(20)21-18(3,4)5/h11-12,14-16H,1,13H2,2-10H3/b14-12+/t15-,16+/m1/s1
InChIKeyVOGOXYBBJAFYTC-VSFMZDRDSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
ethyl (E,4S)-5,5-dimethyl-4-triethylsilyloxyhex-2-enoate
CID 5468978
ethyl (E,4R)-4-tri(propan-2-yl)silyloxyhex-2-enoate
CID 5468979
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-3-en-2-yl] acetate
CID 10859995
ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 10901315
(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 11097260
ethyl (2E,4S)-4-[(tert-butyldimethylsilyl)oxy]pent-2-enoate
CID 11118755

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate?
The IUPAC name of tert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate (CID 10617156) is tert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate.
What is the SMILES notation for tert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate?
The canonical SMILES for tert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate is C=C[C@@H](C)[C@H](C/C=C/C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate?
The InChIKey is VOGOXYBBJAFYTC-VSFMZDRDSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-11-15(2)16(22-23(9,10)19(6,7)8)13-12-14-17(20)21-18(3,4)5/h11-12,14-16H,1,13H2,2-10H3/b14-12+/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate?
tert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate has a molecular weight of 340.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylocta-2,7-dienoate is sourced from PubChem (CID 10617156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).