ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate

C12H24O2Si — CID 135084243

IUPACethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate
SMILESC/C=C/[C@@H]([C@H](C)C(=O)OCC)[Si](C)(C)C
InChIInChI=1S/C12H24O2Si/c1-7-9-11(15(4,5)6)10(3)12(13)14-8-2/h7,9-11H,8H2,1-6H3/b9-7+/t10-,11-/m0/s1
InChIKeyYIKWMGKJOWFVJH-AHVQJPNGSA-N
MW228.41 g/mol
LogP3.47
Rot. Bonds5

About ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate

ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate (PubChem CID 135084243) has the molecular formula C12H24O2Si and a molecular weight of 228.41 g/mol. Its IUPAC name is ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate
PubChem CID135084243
Molecular FormulaC12H24O2Si
Molecular Weight228.41 g/mol
Exact Mass228.15
IUPAC Nameethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate
SMILESC/C=C/[C@@H]([C@H](C)C(=O)OCC)[Si](C)(C)C
InChIInChI=1S/C12H24O2Si/c1-7-9-11(15(4,5)6)10(3)12(13)14-8-2/h7,9-11H,8H2,1-6H3/b9-7+/t10-,11-/m0/s1
InChIKeyYIKWMGKJOWFVJH-AHVQJPNGSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.41
LogP ≤ 53.47
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

3-Hexenyl 2-methylbutyrate, (3Z)-
CID 5365069
3-Hexenyl isovalerate, (3Z)-
CID 5367681
3-Hexenyl 2-methylbutyrate
CID 61467
Butanoic acid, 3-methyl-, 3-hexenyl ester
CID 37065
Butanoic acid, 3-methyl-, 3-hexen-1-yl ester
CID 6154324
(E)-hex-3-en-1-yl 2-methylbutanoate
CID 6165108
(Z)-5-Decenyl 3-methylbutanoate
CID 15693827
Isopropyl (e)-7-methyl-4-octenoate
CID 164576917
Ethyl (e)-7-methyl-4-nonenoate
CID 164576919
[(Z)-hex-3-enyl] (2R)-2-methylbutanoate
CID 14564585
(Z)-4-Octen-1-yl 3-methylbutanoate
CID 5352818
(Z)-5-Octen-1-yl 3-methylbutanoate
CID 5352822

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate?
The IUPAC name of ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate (CID 135084243) is ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate.
What is the SMILES notation for ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate?
The canonical SMILES for ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate is C/C=C/[C@@H]([C@H](C)C(=O)OCC)[Si](C)(C)C.
What is the InChIKey of ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate?
The InChIKey is YIKWMGKJOWFVJH-AHVQJPNGSA-N. The full InChI is InChI=1S/C12H24O2Si/c1-7-9-11(15(4,5)6)10(3)12(13)14-8-2/h7,9-11H,8H2,1-6H3/b9-7+/t10-,11-/m0/s1.
What are the key properties of ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate?
ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate has a molecular weight of 228.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate is sourced from PubChem (CID 135084243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).