ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate

C16H32O3Si — CID 11403840

IUPACethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O3Si/c1-9-14(19-20(7,8)16(4,5)6)13(3)11-12-15(17)18-10-2/h11-14H,9-10H2,1-8H3/b12-11+/t13-,14-/m1/s1
InChIKeyAYCFGMTVRDCSKP-MRUDHYOASA-N
MW300.52 g/mol
LogP4.54
Rot. Bonds7

About ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate

ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate (PubChem CID 11403840) has the molecular formula C16H32O3Si and a molecular weight of 300.52 g/mol. Its IUPAC name is ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
PubChem CID11403840
Molecular FormulaC16H32O3Si
Molecular Weight300.52 g/mol
Exact Mass300.21
IUPAC Nameethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O3Si/c1-9-14(19-20(7,8)16(4,5)6)13(3)11-12-15(17)18-10-2/h11-14H,9-10H2,1-8H3/b12-11+/t13-,14-/m1/s1
InChIKeyAYCFGMTVRDCSKP-MRUDHYOASA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4S)-4-[(tert-butyldimethylsilyl)oxy]pent-2-enoate
CID 11118755
(13s,2e,4e,9e,11e)-Ethyl 13-t-butyldimethylsilyloxy-2,4,9,11-tetradecatetraenoate
CID 129706195
[(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
(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate (CID 11403840) is ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate is CCOC(=O)/C=C/[C@@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate?
The InChIKey is AYCFGMTVRDCSKP-MRUDHYOASA-N. The full InChI is InChI=1S/C16H32O3Si/c1-9-14(19-20(7,8)16(4,5)6)13(3)11-12-15(17)18-10-2/h11-14H,9-10H2,1-8H3/b12-11+/t13-,14-/m1/s1.
What are the key properties of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate?
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate has a molecular weight of 300.52 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate is sourced from PubChem (CID 11403840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).