ethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate

C17H32O3Si — CID 11702366

IUPACethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C17H32O3Si/c1-10-15(20-21(8,9)17(5,6)7)13(3)12-14(4)16(18)19-11-2/h10,12-13,15H,1,11H2,2-9H3/b14-12+/t13-,15-/m1/s1
InChIKeyKOHMFJAIELBXAQ-CNNVDREISA-N
MW312.53 g/mol
LogP4.71
Rot. Bonds7

About ethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate

ethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate (PubChem CID 11702366) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is ethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate
PubChem CID11702366
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Nameethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C17H32O3Si/c1-10-15(20-21(8,9)17(5,6)7)13(3)12-14(4)16(18)19-11-2/h10,12-13,15H,1,11H2,2-9H3/b14-12+/t13-,15-/m1/s1
InChIKeyKOHMFJAIELBXAQ-CNNVDREISA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.71
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

[(2Z,4E,8Z)-1-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-6-yl] acetate
CID 134946270
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
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3-dihydropyran-6-one
CID 10955748
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate?
The IUPAC name of ethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate (CID 11702366) is ethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate.
What is the SMILES notation for ethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate?
The canonical SMILES for ethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate?
The InChIKey is KOHMFJAIELBXAQ-CNNVDREISA-N. The full InChI is InChI=1S/C17H32O3Si/c1-10-15(20-21(8,9)17(5,6)7)13(3)12-14(4)16(18)19-11-2/h10,12-13,15H,1,11H2,2-9H3/b14-12+/t13-,15-/m1/s1.
What are the key properties of ethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate?
ethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate has a molecular weight of 312.53 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,6-dienoate is sourced from PubChem (CID 11702366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).