(E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid

C16H20O8S2 — CID 6446536

IUPAC(E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)=C1SCC(OC(=O)/C=C/C(=O)O)S1
InChIInChI=1S/C16H20O8S2/c1-8(2)22-14(20)13(15(21)23-9(3)4)16-25-7-12(26-16)24-11(19)6-5-10(17)18/h5-6,8-9,12H,7H2,1-4H3,(H,17,18)/b6-5+
InChIKeyHVPFLALUSUNCPJ-AATRIKPKSA-N
MW404.46 g/mol
LogP2.09
Rot. Bonds7

About (E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid

(E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 6446536) has the molecular formula C16H20O8S2 and a molecular weight of 404.46 g/mol. Its IUPAC name is (E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid
PubChem CID6446536
Molecular FormulaC16H20O8S2
Molecular Weight404.46 g/mol
Exact Mass404.06
IUPAC Name(E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)=C1SCC(OC(=O)/C=C/C(=O)O)S1
InChIInChI=1S/C16H20O8S2/c1-8(2)22-14(20)13(15(21)23-9(3)4)16-25-7-12(26-16)24-11(19)6-5-10(17)18/h5-6,8-9,12H,7H2,1-4H3,(H,17,18)/b6-5+
InChIKeyHVPFLALUSUNCPJ-AATRIKPKSA-N
XLogP2.09
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze (E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
CID 171145916
(E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 68942605
propan-2-yl 4-chloro-4-oxobut-2-enoate
CID 71363226
(E)-4-[2-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid
CID 172565421
propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate
CID 10399099
4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
CID 91591713
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
1-O-cyclohexyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 68672121
(E)-5-hydroxy-4-oxohex-2-enoic acid
CID 134350395
(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid
CID 172565490
dipropan-2-yl (E)-4-oxopent-2-enedioate
CID 70676166
(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate
CID 175001165

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid (CID 6446536) is (E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid is CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCC(OC(=O)/C=C/C(=O)O)S1.
What is the InChIKey of (E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid?
The InChIKey is HVPFLALUSUNCPJ-AATRIKPKSA-N. The full InChI is InChI=1S/C16H20O8S2/c1-8(2)22-14(20)13(15(21)23-9(3)4)16-25-7-12(26-16)24-11(19)6-5-10(17)18/h5-6,8-9,12H,7H2,1-4H3,(H,17,18)/b6-5+.
What are the key properties of (E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid?
(E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 404.46 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6446536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).