dimethyl (Z)-2,5-dioxohex-3-enedioate

C8H8O6 — CID 139974198

IUPACdimethyl (Z)-2,5-dioxohex-3-enedioate
SMILESCOC(=O)C(=O)/C=C\C(=O)C(=O)OC
InChIInChI=1S/C8H8O6/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h3-4H,1-2H3/b4-3-
InChIKeyBNJMXNNHHFEFJW-ARJAWSKDSA-N
MW200.15 g/mol
LogP-0.97
Rot. Bonds4

About dimethyl (Z)-2,5-dioxohex-3-enedioate

dimethyl (Z)-2,5-dioxohex-3-enedioate (PubChem CID 139974198) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is dimethyl (Z)-2,5-dioxohex-3-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2,5-dioxohex-3-enedioate
PubChem CID139974198
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Namedimethyl (Z)-2,5-dioxohex-3-enedioate
SMILESCOC(=O)C(=O)/C=C\C(=O)C(=O)OC
InChIInChI=1S/C8H8O6/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h3-4H,1-2H3/b4-3-
InChIKeyBNJMXNNHHFEFJW-ARJAWSKDSA-N
XLogP-0.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate
CID 10867050
methyl 4-ethoxy-2-oxobut-3-enoate
CID 54443622
dimethyl oxalate
CID 11120
methyl 3-(dimethyl-λ4-sulfanylidene)-2-oxopropanoate
CID 130029093
dimethyl oxalate;hydrochloride
CID 172754902
methyl 4-butoxy-2-oxobut-3-enoate
CID 72805302
methyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 11736256
methoxymethane;methyl 2-oxobut-3-enoate;propane
CID 178123671
methyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate
CID 158160708
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
methyl 4-(3-bromophenyl)-2-oxobut-3-enoate
CID 70700454

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2,5-dioxohex-3-enedioate?
The IUPAC name of dimethyl (Z)-2,5-dioxohex-3-enedioate (CID 139974198) is dimethyl (Z)-2,5-dioxohex-3-enedioate.
What is the SMILES notation for dimethyl (Z)-2,5-dioxohex-3-enedioate?
The canonical SMILES for dimethyl (Z)-2,5-dioxohex-3-enedioate is COC(=O)C(=O)/C=C\C(=O)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2,5-dioxohex-3-enedioate?
The InChIKey is BNJMXNNHHFEFJW-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H8O6/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h3-4H,1-2H3/b4-3-.
What are the key properties of dimethyl (Z)-2,5-dioxohex-3-enedioate?
dimethyl (Z)-2,5-dioxohex-3-enedioate has a molecular weight of 200.15 g/mol, XLogP of -0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2,5-dioxohex-3-enedioate is sourced from PubChem (CID 139974198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).