dimethyl (E)-2,3-diacetylbut-2-enedioate

C10H12O6 — CID 102379262

IUPACdimethyl (E)-2,3-diacetylbut-2-enedioate
SMILESCOC(=O)/C(C(C)=O)=C(\C(C)=O)C(=O)OC
InChIInChI=1S/C10H12O6/c1-5(11)7(9(13)15-3)8(6(2)12)10(14)16-4/h1-4H3/b8-7+
InChIKeyTWXDVJKNHKNXQL-BQYQJAHWSA-N
MW228.20 g/mol
LogP-0.19
Rot. Bonds4

About dimethyl (E)-2,3-diacetylbut-2-enedioate

dimethyl (E)-2,3-diacetylbut-2-enedioate (PubChem CID 102379262) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl (E)-2,3-diacetylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2,3-diacetylbut-2-enedioate
PubChem CID102379262
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namedimethyl (E)-2,3-diacetylbut-2-enedioate
SMILESCOC(=O)/C(C(C)=O)=C(\C(C)=O)C(=O)OC
InChIInChI=1S/C10H12O6/c1-5(11)7(9(13)15-3)8(6(2)12)10(14)16-4/h1-4H3/b8-7+
InChIKeyTWXDVJKNHKNXQL-BQYQJAHWSA-N
XLogP-0.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

Dimethyl 2-ethyl-3-methylmaleate
CID 5373405
Dimethyl 2-ethyl-3-methylbut-2-enedioate
CID 593028
(E)-2-Acetyl-3-ethoxy-but-2-enoic acid ethyl ester
CID 5355184
Dimethyl 2-butan-2-ylidenepropanedioate
CID 792856
Methoxycarbonyl-1,4-benzoquinone
CID 543076
Methyl 2,4adimethyla3,6adioxocyclohexaa1,4adienea1acarboxylate
CID 102183619
methyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate
CID 12500702
2(5H)-Furanone, 3-acetyl-4,5,5-trimethyl-
CID 919809
ethyl (E)-2-acetylpent-2-enoate
CID 12452834
Dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate
CID 12598823
Ethyl 2-acetylbut-2-enoate
CID 53941670
3-Acetyl-4-methylfuran-2(5H)-one
CID 59420207

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2,3-diacetylbut-2-enedioate?
The IUPAC name of dimethyl (E)-2,3-diacetylbut-2-enedioate (CID 102379262) is dimethyl (E)-2,3-diacetylbut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2,3-diacetylbut-2-enedioate?
The canonical SMILES for dimethyl (E)-2,3-diacetylbut-2-enedioate is COC(=O)/C(C(C)=O)=C(\C(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (E)-2,3-diacetylbut-2-enedioate?
The InChIKey is TWXDVJKNHKNXQL-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H12O6/c1-5(11)7(9(13)15-3)8(6(2)12)10(14)16-4/h1-4H3/b8-7+.
What are the key properties of dimethyl (E)-2,3-diacetylbut-2-enedioate?
dimethyl (E)-2,3-diacetylbut-2-enedioate has a molecular weight of 228.20 g/mol, XLogP of -0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2,3-diacetylbut-2-enedioate is sourced from PubChem (CID 102379262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).