ethyl 2-tert-butylsulfonyloct-5-enoate

C14H26O4S — CID 141461284

IUPACethyl 2-tert-butylsulfonyloct-5-enoate
SMILESCCC=CCCC(C(=O)OCC)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H26O4S/c1-6-8-9-10-11-12(13(15)18-7-2)19(16,17)14(3,4)5/h8-9,12H,6-7,10-11H2,1-5H3
InChIKeyHDQPAEMKHGFRIE-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.88
Rot. Bonds7

About ethyl 2-tert-butylsulfonyloct-5-enoate

ethyl 2-tert-butylsulfonyloct-5-enoate (PubChem CID 141461284) has the molecular formula C14H26O4S and a molecular weight of 290.43 g/mol. Its IUPAC name is ethyl 2-tert-butylsulfonyloct-5-enoate.

Molecular Properties

Compound Nameethyl 2-tert-butylsulfonyloct-5-enoate
PubChem CID141461284
Molecular FormulaC14H26O4S
Molecular Weight290.43 g/mol
Exact Mass290.16
IUPAC Nameethyl 2-tert-butylsulfonyloct-5-enoate
SMILESCCC=CCCC(C(=O)OCC)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H26O4S/c1-6-8-9-10-11-12(13(15)18-7-2)19(16,17)14(3,4)5/h8-9,12H,6-7,10-11H2,1-5H3
InChIKeyHDQPAEMKHGFRIE-UHFFFAOYSA-N
XLogP2.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (5Z,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-5,8,11,14,17-pentaenoate
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ethyl (4Z,7Z,10Z,13Z,16Z,19Z)-2-ethylsulfinyldocosa-4,7,10,13,16,19-hexaenoate
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Ethyl 2-((3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenylsulfonyl)butanoate
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ethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate
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Ethyl 2-propylsulfanylicosa-5,8,11,14,17-pentaenoate
CID 72538138
Ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate
CID 76772120
Ethyl 2-methyl-2-(methylsulfonyl)hex-5-enoate
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ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butylsulfonyloct-5-enoate?
The IUPAC name of ethyl 2-tert-butylsulfonyloct-5-enoate (CID 141461284) is ethyl 2-tert-butylsulfonyloct-5-enoate.
What is the SMILES notation for ethyl 2-tert-butylsulfonyloct-5-enoate?
The canonical SMILES for ethyl 2-tert-butylsulfonyloct-5-enoate is CCC=CCCC(C(=O)OCC)S(=O)(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-tert-butylsulfonyloct-5-enoate?
The InChIKey is HDQPAEMKHGFRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S/c1-6-8-9-10-11-12(13(15)18-7-2)19(16,17)14(3,4)5/h8-9,12H,6-7,10-11H2,1-5H3.
What are the key properties of ethyl 2-tert-butylsulfonyloct-5-enoate?
ethyl 2-tert-butylsulfonyloct-5-enoate has a molecular weight of 290.43 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butylsulfonyloct-5-enoate is sourced from PubChem (CID 141461284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).