potassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate

C14H17KO8S2 — CID 23693345

IUPACpotassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate
SMILESCCOC(=O)C(C(=O)OCC)=C1SCC(OC(=O)CCC(=O)[O-])S1.[K+]
InChIInChI=1S/C14H18O8S2.K/c1-3-20-12(18)11(13(19)21-4-2)14-23-7-10(24-14)22-9(17)6-5-8(15)16;/h10H,3-7H2,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyUQMQPUIABQCXCE-UHFFFAOYSA-M
MW416.51 g/mol
LogP-2.79
Rot. Bonds8

About potassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate

potassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate (PubChem CID 23693345) has the molecular formula C14H17KO8S2 and a molecular weight of 416.51 g/mol. Its IUPAC name is potassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate.

Molecular Properties

Compound Namepotassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate
PubChem CID23693345
Molecular FormulaC14H17KO8S2
Molecular Weight416.51 g/mol
Exact Mass416.00
IUPAC Namepotassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate
SMILESCCOC(=O)C(C(=O)OCC)=C1SCC(OC(=O)CCC(=O)[O-])S1.[K+]
InChIInChI=1S/C14H18O8S2.K/c1-3-20-12(18)11(13(19)21-4-2)14-23-7-10(24-14)22-9(17)6-5-8(15)16;/h10H,3-7H2,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyUQMQPUIABQCXCE-UHFFFAOYSA-M
XLogP-2.79
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 5-2.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(4-hydroxy-1,3-dithiolan-2-ylidene)propanedioate
CID 12801576
potassium 2-ethoxy-2-oxoacetate
CID 23678856
dipotassium bis(5-ethoxy-5-oxopentanoate)
CID 141062236
azanium 2-ethoxy-2-oxoacetate
CID 141289359
4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 11859572
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 18389358
diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 5254678
diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate
CID 11054312
4-O-cyclobutyl 1-O-ethyl butanedioate
CID 91702391
4-methoxy-4-oxobutanoate
CID 6930703
diethyl 2,4,7,9-tetraoxodecanedioate
CID 46708599
potassium 4-oxo-4-undecoxybutanoate
CID 102118495

Frequently Asked Questions

What is the IUPAC name of potassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate?
The IUPAC name of potassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate (CID 23693345) is potassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate.
What is the SMILES notation for potassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate?
The canonical SMILES for potassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate is CCOC(=O)C(C(=O)OCC)=C1SCC(OC(=O)CCC(=O)[O-])S1.[K+].
What is the InChIKey of potassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate?
The InChIKey is UQMQPUIABQCXCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18O8S2.K/c1-3-20-12(18)11(13(19)21-4-2)14-23-7-10(24-14)22-9(17)6-5-8(15)16;/h10H,3-7H2,1-2H3,(H,15,16);/q;+1/p-1.
What are the key properties of potassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate?
potassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate has a molecular weight of 416.51 g/mol, XLogP of -2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy]-4-oxobutanoate is sourced from PubChem (CID 23693345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).