methyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate

C20H34O3Si — CID 58139551

IUPACmethyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate
SMILESC#C/C(C)=C/[C@H](C)[C@H](C/C=C(/C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3Si/c1-11-15(2)14-17(4)18(13-12-16(3)19(21)22-8)23-24(9,10)20(5,6)7/h1,12,14,17-18H,13H2,2-10H3/b15-14+,16-12-/t17-,18-/m0/s1
InChIKeyWRDIFDBGLAKJOD-BAFSOOJVSA-N
MW350.58 g/mol
LogP5.10
Rot. Bonds7

About methyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate

methyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate (PubChem CID 58139551) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is methyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate.

Molecular Properties

Compound Namemethyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate
PubChem CID58139551
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Namemethyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate
SMILESC#C/C(C)=C/[C@H](C)[C@H](C/C=C(/C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3Si/c1-11-15(2)14-17(4)18(13-12-16(3)19(21)22-8)23-24(9,10)20(5,6)7/h1,12,14,17-18H,13H2,2-10H3/b15-14+,16-12-/t17-,18-/m0/s1
InChIKeyWRDIFDBGLAKJOD-BAFSOOJVSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.58
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate?
The IUPAC name of methyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate (CID 58139551) is methyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate.
What is the SMILES notation for methyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate?
The canonical SMILES for methyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate is C#C/C(C)=C/[C@H](C)[C@H](C/C=C(/C)C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate?
The InChIKey is WRDIFDBGLAKJOD-BAFSOOJVSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-11-15(2)14-17(4)18(13-12-16(3)19(21)22-8)23-24(9,10)20(5,6)7/h1,12,14,17-18H,13H2,2-10H3/b15-14+,16-12-/t17-,18-/m0/s1.
What are the key properties of methyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate?
methyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate has a molecular weight of 350.58 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5S,6S,7E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,7-dien-9-ynoate is sourced from PubChem (CID 58139551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).