[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate

C19H38O3Si — CID 134881042

IUPAC[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate
SMILESCC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C19H38O3Si/c1-11-12-13-16(22-23(9,10)19(6,7)8)15(2)14-21-17(20)18(3,4)5/h12-13,15-16H,11,14H2,1-10H3/b13-12+/t15-,16-/m0/s1
InChIKeyDDNJUQKOAUJDEQ-XADBSNKSSA-N
MW342.60 g/mol
LogP5.57
Rot. Bonds7

About [(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate

[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate (PubChem CID 134881042) has the molecular formula C19H38O3Si and a molecular weight of 342.60 g/mol. Its IUPAC name is [(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate
PubChem CID134881042
Molecular FormulaC19H38O3Si
Molecular Weight342.60 g/mol
Exact Mass342.26
IUPAC Name[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate
SMILESCC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C19H38O3Si/c1-11-12-13-16(22-23(9,10)19(6,7)8)15(2)14-21-17(20)18(3,4)5/h12-13,15-16H,11,14H2,1-10H3/b13-12+/t15-,16-/m0/s1
InChIKeyDDNJUQKOAUJDEQ-XADBSNKSSA-N
XLogP5.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.60
LogP ≤ 55.57
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'}

Analyze [(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

ethyl (Z,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyldec-5-enoate
CID 154722300
[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-3-en-2-yl] acetate
CID 10859995
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2-methylhex-3-enoate
CID 15921984
[(E)-1-tri(propan-2-yl)silyloxyhex-4-en-3-yl] acetate
CID 102029881
[(E,3R)-1-tri(propan-2-yl)silyloxyhex-4-en-3-yl] acetate
CID 102296205
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylhex-3-enoate
CID 139263493
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylhex-3-enoate
CID 139263494
(4R,8S,9S,E)-8-((tert-butyldimethylsilyl)oxy)-6,9-dimethylundeca-6,10-dien-4-yl acetate
CID 163319751
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 10401049
methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enoate
CID 101611852
(6R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,2-dimethylhept-4-enoic acid
CID 54380575
2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate
CID 90362172

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate (CID 134881042) is [(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate is CC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(=O)C(C)(C)C.
What is the InChIKey of [(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate?
The InChIKey is DDNJUQKOAUJDEQ-XADBSNKSSA-N. The full InChI is InChI=1S/C19H38O3Si/c1-11-12-13-16(22-23(9,10)19(6,7)8)15(2)14-21-17(20)18(3,4)5/h12-13,15-16H,11,14H2,1-10H3/b13-12+/t15-,16-/m0/s1.
What are the key properties of [(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate?
[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate has a molecular weight of 342.60 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134881042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).