ethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate

C11H18O4S — CID 102496918

IUPACethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate
SMILESCCCC(=C=C(C)C(=O)OCC)S(C)(=O)=O
InChIInChI=1S/C11H18O4S/c1-5-7-10(16(4,13)14)8-9(3)11(12)15-6-2/h5-7H2,1-4H3
InChIKeyGFRJGKNFMXWPNF-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.82
Rot. Bonds5

About ethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate

ethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate (PubChem CID 102496918) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is ethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate
PubChem CID102496918
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Nameethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate
SMILESCCCC(=C=C(C)C(=O)OCC)S(C)(=O)=O
InChIInChI=1S/C11H18O4S/c1-5-7-10(16(4,13)14)8-9(3)11(12)15-6-2/h5-7H2,1-4H3
InChIKeyGFRJGKNFMXWPNF-UHFFFAOYSA-N
XLogP1.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 157463359
ethyl butanoate
CID 7762
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ethyl methylsulfonylformate
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ethyl butanoate;ethyl propanoate
CID 159309203
ethyl 3-amino-2-methylhex-2-enoate
CID 173097015
bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid
CID 174852993
ethyl 2-(oxomethylidene)pentanoate
CID 141122894
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
ethyl butanoate;formic acid
CID 160963123
ethyl 2-sulfanylidenepentanoate
CID 155729292

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate?
The IUPAC name of ethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate (CID 102496918) is ethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate.
What is the SMILES notation for ethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate?
The canonical SMILES for ethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate is CCCC(=C=C(C)C(=O)OCC)S(C)(=O)=O.
What is the InChIKey of ethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate?
The InChIKey is GFRJGKNFMXWPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-5-7-10(16(4,13)14)8-9(3)11(12)15-6-2/h5-7H2,1-4H3.
What are the key properties of ethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate?
ethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate has a molecular weight of 246.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-methylsulfonylhepta-2,3-dienoate is sourced from PubChem (CID 102496918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).