methyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate

C17H34O3Si — CID 11045268

IUPACmethyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate
SMILESCC[C@H](C)/C=C(\CCCO[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C17H34O3Si/c1-9-14(2)13-15(16(18)19-6)11-10-12-20-21(7,8)17(3,4)5/h13-14H,9-12H2,1-8H3/b15-13+/t14-/m0/s1
InChIKeyMVICHTWTJPYERT-MRPLLJTBSA-N
MW314.54 g/mol
LogP4.93
Rot. Bonds8

About methyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate

methyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate (PubChem CID 11045268) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is methyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate
PubChem CID11045268
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Namemethyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate
SMILESCC[C@H](C)/C=C(\CCCO[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C17H34O3Si/c1-9-14(2)13-15(16(18)19-6)11-10-12-20-21(7,8)17(3,4)5/h13-14H,9-12H2,1-8H3/b15-13+/t14-/m0/s1
InChIKeyMVICHTWTJPYERT-MRPLLJTBSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate?
The IUPAC name of methyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate (CID 11045268) is methyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate.
What is the SMILES notation for methyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate?
The canonical SMILES for methyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate is CC[C@H](C)/C=C(\CCCO[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate?
The InChIKey is MVICHTWTJPYERT-MRPLLJTBSA-N. The full InChI is InChI=1S/C17H34O3Si/c1-9-14(2)13-15(16(18)19-6)11-10-12-20-21(7,8)17(3,4)5/h13-14H,9-12H2,1-8H3/b15-13+/t14-/m0/s1.
What are the key properties of methyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate?
methyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate has a molecular weight of 314.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhex-2-enoate is sourced from PubChem (CID 11045268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).