ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate

C15H28F2O3Si — CID 10853303

IUPACethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C(\C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28F2O3Si/c1-8-19-13(18)15(16,17)11-12(2)9-10-20-21(6,7)14(3,4)5/h11H,8-10H2,1-7H3/b12-11+
InChIKeyPKUKKQOMNYNAMG-VAWYXSNFSA-N
MW322.47 g/mol
LogP4.54
Rot. Bonds7

About ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate

ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate (PubChem CID 10853303) has the molecular formula C15H28F2O3Si and a molecular weight of 322.47 g/mol. Its IUPAC name is ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate
PubChem CID10853303
Molecular FormulaC15H28F2O3Si
Molecular Weight322.47 g/mol
Exact Mass322.18
IUPAC Nameethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C(\C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28F2O3Si/c1-8-19-13(18)15(16,17)11-12(2)9-10-20-21(6,7)14(3,4)5/h11H,8-10H2,1-7H3/b12-11+
InChIKeyPKUKKQOMNYNAMG-VAWYXSNFSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2,2-difluoro-3-trimethylsilyloct-3-enoate
CID 10588685
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoropent-3-enoate
CID 101176670
Ethyl 4-methyl-2-trimethylsilylpent-3-enoate
CID 145865776
ethyl (E)-3-methyl-2-trimethylsilylpent-3-enoate
CID 13217743
Ethyl 3-methyl-2-trimethylsilylpent-3-enoate
CID 71412335

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate?
The IUPAC name of ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate (CID 10853303) is ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate.
What is the SMILES notation for ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate?
The canonical SMILES for ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate is CCOC(=O)C(F)(F)/C=C(\C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate?
The InChIKey is PKUKKQOMNYNAMG-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H28F2O3Si/c1-8-19-13(18)15(16,17)11-12(2)9-10-20-21(6,7)14(3,4)5/h11H,8-10H2,1-7H3/b12-11+.
What are the key properties of ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate?
ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate has a molecular weight of 322.47 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoro-4-methylhex-3-enoate is sourced from PubChem (CID 10853303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).