ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate

C11H16O5S — CID 173458136

IUPACethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate
SMILESCCOC(=O)C(CC=C(C)C=S(=O)=O)C(C)=O
InChIInChI=1S/C11H16O5S/c1-4-16-11(13)10(9(3)12)6-5-8(2)7-17(14)15/h5,7,10H,4,6H2,1-3H3
InChIKeyDMOXDQXBEYDABS-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.77
Rot. Bonds6

About ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate

ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate (PubChem CID 173458136) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate
PubChem CID173458136
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Nameethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate
SMILESCCOC(=O)C(CC=C(C)C=S(=O)=O)C(C)=O
InChIInChI=1S/C11H16O5S/c1-4-16-11(13)10(9(3)12)6-5-8(2)7-17(14)15/h5,7,10H,4,6H2,1-3H3
InChIKeyDMOXDQXBEYDABS-UHFFFAOYSA-N
XLogP0.77
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-acetyl-5-bromo-5-trimethylsilylpent-4-enoate
CID 11110035
ethyl (E)-2-acetyl-7-oxooct-4-enoate
CID 12813372
diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate
CID 23239548
(Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid
CID 88699154
diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
ethyl 2-acetylpent-4-enoate;methanimidamide
CID 123313597
ethyl 2-(2-cyclohexylideneethyl)-3-oxobutanoate
CID 71735757
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463
ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl 2-sulfonylacetate
CID 54560673
ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
CID 124668599

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate?
The IUPAC name of ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate (CID 173458136) is ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate?
The canonical SMILES for ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate is CCOC(=O)C(CC=C(C)C=S(=O)=O)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate?
The InChIKey is DMOXDQXBEYDABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c1-4-16-11(13)10(9(3)12)6-5-8(2)7-17(14)15/h5,7,10H,4,6H2,1-3H3.
What are the key properties of ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate?
ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate has a molecular weight of 260.31 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate is sourced from PubChem (CID 173458136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).