methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate

C17H30O3Si — CID 71480790

IUPACmethyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate
SMILESC#C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OC
InChIInChI=1S/C17H30O3Si/c1-11-12-13(2)14(17(6,7)15(18)19-8)20-21(9,10)16(3,4)5/h1,12,14H,2-10H3/b13-12+/t14-/m1/s1
InChIKeyVQQVMXJCPWEATI-XTZCOPOCSA-N
MW310.51 g/mol
LogP4.16
Rot. Bonds5

About methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate

methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate (PubChem CID 71480790) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate.

Molecular Properties

Compound Namemethyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate
PubChem CID71480790
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Namemethyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate
SMILESC#C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OC
InChIInChI=1S/C17H30O3Si/c1-11-12-13(2)14(17(6,7)15(18)19-8)20-21(9,10)16(3,4)5/h1,12,14H,2-10H3/b13-12+/t14-/m1/s1
InChIKeyVQQVMXJCPWEATI-XTZCOPOCSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate?
The IUPAC name of methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate (CID 71480790) is methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate.
What is the SMILES notation for methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate?
The canonical SMILES for methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate is C#C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate?
The InChIKey is VQQVMXJCPWEATI-XTZCOPOCSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-11-12-13(2)14(17(6,7)15(18)19-8)20-21(9,10)16(3,4)5/h1,12,14H,2-10H3/b13-12+/t14-/m1/s1.
What are the key properties of methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate?
methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate has a molecular weight of 310.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate is sourced from PubChem (CID 71480790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).