ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate

C16H32O3Si — CID 135012258

IUPACethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate
SMILESCCOC(=O)/C=C(\C)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O3Si/c1-8-18-15(17)13-14(2)11-9-10-12-19-20(6,7)16(3,4)5/h13H,8-12H2,1-7H3/b14-13+
InChIKeyUCRZUANQMPKNLA-BUHFOSPRSA-N
MW300.51 g/mol
LogP4.69
Rot. Bonds8

About ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate

ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate (PubChem CID 135012258) has the molecular formula C16H32O3Si and a molecular weight of 300.51 g/mol. Its IUPAC name is ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate
PubChem CID135012258
Molecular FormulaC16H32O3Si
Molecular Weight300.51 g/mol
Exact Mass300.21
IUPAC Nameethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate
SMILESCCOC(=O)/C=C(\C)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O3Si/c1-8-18-15(17)13-14(2)11-9-10-12-19-20(6,7)16(3,4)5/h13H,8-12H2,1-7H3/b14-13+
InChIKeyUCRZUANQMPKNLA-BUHFOSPRSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 13821292
[(2E,5E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
CID 134971110
methyl (2Z,6E)-3-[tert-butyl(dimethyl)silyl]oxy-10-cyclopropylidene-7-methyldeca-2,6-dienoate
CID 135046761
Methyl (2E)-7-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-heptenoate
CID 11208037
tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407
(E)-tert-Butyl 11-(tert-butyldimethylsilyloxy)-2-undecenoate
CID 24859311
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810
methyl (E)-11-[tert-butyl(dimethyl)silyl]oxy-2-methylundec-2-enoate
CID 11772258
ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate
CID 12000508
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 23642892
ethyl (2E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienoate
CID 24881280
ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate
CID 56957601

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate?
The IUPAC name of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate (CID 135012258) is ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate.
What is the SMILES notation for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate?
The canonical SMILES for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate is CCOC(=O)/C=C(\C)CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate?
The InChIKey is UCRZUANQMPKNLA-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H32O3Si/c1-8-18-15(17)13-14(2)11-9-10-12-19-20(6,7)16(3,4)5/h13H,8-12H2,1-7H3/b14-13+.
What are the key properties of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate?
ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate has a molecular weight of 300.51 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylhept-2-enoate is sourced from PubChem (CID 135012258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).