methyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate

C16H32O2Si — CID 102203800

IUPACmethyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate
SMILESCCCC/C=C(\C(C(=O)OC)[Si](C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O2Si/c1-9-10-11-12-13(16(2,3)4)14(15(17)18-5)19(6,7)8/h12,14H,9-11H2,1-8H3/b13-12+
InChIKeyXUMBXDGTPPNULX-OUKQBFOZSA-N
MW284.52 g/mol
LogP5.03
Rot. Bonds6

About methyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate

methyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate (PubChem CID 102203800) has the molecular formula C16H32O2Si and a molecular weight of 284.52 g/mol. Its IUPAC name is methyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate
PubChem CID102203800
Molecular FormulaC16H32O2Si
Molecular Weight284.52 g/mol
Exact Mass284.22
IUPAC Namemethyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate
SMILESCCCC/C=C(\C(C(=O)OC)[Si](C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O2Si/c1-9-10-11-12-13(16(2,3)4)14(15(17)18-5)19(6,7)8/h12,14H,9-11H2,1-8H3/b13-12+
InChIKeyXUMBXDGTPPNULX-OUKQBFOZSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,3S)-4-methyl-3-trimethylsilylhex-4-enoate
CID 9990830
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-propylhex-3-enoate
CID 15921986
Methyl 3-(1,1-dimethyl-2,5-dihydrosilol-3-yl)propanoate
CID 44597122
methyl (Z)-3-ethyl-2-trimethylsilyloct-3-enoate
CID 71578825
methyl (5E)-2,6,10-trimethyl-2-prop-1-en-2-ylundeca-5,9-dienoate
CID 134916635
Methyl 2-[1-prop-2-enyl-4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]acetate
CID 177594073
Methyl 2-allyl-3-(trimethylsilyl)-2-cyclopropene-1-carboxylate
CID 552552
3-Trimethylsilylpropyl 2,4-dimethyl-2-propan-2-ylpent-3-enoate
CID 89023482
ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-4-enoate
CID 140693491
Ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-4-enoate
CID 173603628
methyl (E,3R)-4-methyl-3-trimethylsilylhex-4-enoate
CID 10262702
Methyl 1-but-3-enyl-2-trimethylsilylcyclohexa-2,5-diene-1-carboxylate
CID 10611686

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate?
The IUPAC name of methyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate (CID 102203800) is methyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate.
What is the SMILES notation for methyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate?
The canonical SMILES for methyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate is CCCC/C=C(\C(C(=O)OC)[Si](C)(C)C)C(C)(C)C.
What is the InChIKey of methyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate?
The InChIKey is XUMBXDGTPPNULX-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H32O2Si/c1-9-10-11-12-13(16(2,3)4)14(15(17)18-5)19(6,7)8/h12,14H,9-11H2,1-8H3/b13-12+.
What are the key properties of methyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate?
methyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate has a molecular weight of 284.52 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-tert-butyl-2-trimethylsilyloct-3-enoate is sourced from PubChem (CID 102203800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).