1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid

C8H14O4S — CID 174529792

IUPAC1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid
SMILESCCOC(=O)C(C)=C(CC)S(=O)O
InChIInChI=1S/C8H14O4S/c1-4-7(13(10)11)6(3)8(9)12-5-2/h4-5H2,1-3H3,(H,10,11)
InChIKeySTAFDAXUFFGMRV-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.46
Rot. Bonds4

About 1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid

1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid (PubChem CID 174529792) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid.

Molecular Properties

Compound Name1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid
PubChem CID174529792
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid
SMILESCCOC(=O)C(C)=C(CC)S(=O)O
InChIInChI=1S/C8H14O4S/c1-4-7(13(10)11)6(3)8(9)12-5-2/h4-5H2,1-3H3,(H,10,11)
InChIKeySTAFDAXUFFGMRV-UHFFFAOYSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid
CID 18341002
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
ethyl (Z)-3-bis[[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]oxy]phosphoryloxy-2-methylbut-2-enoate
CID 154941537
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
ethyl 3-formyl-2-methyl-4-oxobut-2-enoate
CID 175554584
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
ethyl 3-amino-2,4-dimethylpent-2-enoate
CID 175523894
ethyl 3-amino-2-methylhex-2-enoate
CID 173097015
1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate
CID 134922200

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid?
The IUPAC name of 1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid (CID 174529792) is 1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid.
What is the SMILES notation for 1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid?
The canonical SMILES for 1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid is CCOC(=O)C(C)=C(CC)S(=O)O.
What is the InChIKey of 1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid?
The InChIKey is STAFDAXUFFGMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-4-7(13(10)11)6(3)8(9)12-5-2/h4-5H2,1-3H3,(H,10,11).
What are the key properties of 1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid?
1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid has a molecular weight of 206.26 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid is sourced from PubChem (CID 174529792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).