ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate

C19H32O3Si — CID 11198492

IUPACethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate
SMILESC=C=C(C)C(C)(C)C(C#CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O3Si/c1-11-15(3)19(7,8)16(13-14-17(20)21-12-2)22-23(9,10)18(4,5)6/h16H,1,12H2,2-10H3
InChIKeyKKPMXNLTWBNTFF-UHFFFAOYSA-N
MW336.55 g/mol
LogP4.70
Rot. Bonds5

About ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate

ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate (PubChem CID 11198492) has the molecular formula C19H32O3Si and a molecular weight of 336.55 g/mol. Its IUPAC name is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate
PubChem CID11198492
Molecular FormulaC19H32O3Si
Molecular Weight336.55 g/mol
Exact Mass336.21
IUPAC Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate
SMILESC=C=C(C)C(C)(C)C(C#CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O3Si/c1-11-15(3)19(7,8)16(13-14-17(20)21-12-2)22-23(9,10)18(4,5)6/h16H,1,12H2,2-10H3
InChIKeyKKPMXNLTWBNTFF-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate?
The IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate (CID 11198492) is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate.
What is the SMILES notation for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate?
The canonical SMILES for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate is C=C=C(C)C(C)(C)C(C#CC(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate?
The InChIKey is KKPMXNLTWBNTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3Si/c1-11-15(3)19(7,8)16(13-14-17(20)21-12-2)22-23(9,10)18(4,5)6/h16H,1,12H2,2-10H3.
What are the key properties of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate?
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate has a molecular weight of 336.55 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,6-trimethylocta-6,7-dien-2-ynoate is sourced from PubChem (CID 11198492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).