bis(3-oxobutanoyl) (E)-but-2-enedioate

C12H12O8 — CID 87650806

IUPACbis(3-oxobutanoyl) (E)-but-2-enedioate
SMILESCC(=O)CC(=O)OC(=O)/C=C/C(=O)OC(=O)CC(C)=O
InChIInChI=1S/C12H12O8/c1-7(13)5-11(17)19-9(15)3-4-10(16)20-12(18)6-8(2)14/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyYCEPCOIZYRGRCF-ONEGZZNKSA-N
MW284.22 g/mol
LogP-0.36
Rot. Bonds6

About bis(3-oxobutanoyl) (E)-but-2-enedioate

bis(3-oxobutanoyl) (E)-but-2-enedioate (PubChem CID 87650806) has the molecular formula C12H12O8 and a molecular weight of 284.22 g/mol. Its IUPAC name is bis(3-oxobutanoyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(3-oxobutanoyl) (E)-but-2-enedioate
PubChem CID87650806
Molecular FormulaC12H12O8
Molecular Weight284.22 g/mol
Exact Mass284.05
IUPAC Namebis(3-oxobutanoyl) (E)-but-2-enedioate
SMILESCC(=O)CC(=O)OC(=O)/C=C/C(=O)OC(=O)CC(C)=O
InChIInChI=1S/C12H12O8/c1-7(13)5-11(17)19-9(15)3-4-10(16)20-12(18)6-8(2)14/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyYCEPCOIZYRGRCF-ONEGZZNKSA-N
XLogP-0.36
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-oxobutanoyl) (E)-but-2-enedioate?
The IUPAC name of bis(3-oxobutanoyl) (E)-but-2-enedioate (CID 87650806) is bis(3-oxobutanoyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(3-oxobutanoyl) (E)-but-2-enedioate?
The canonical SMILES for bis(3-oxobutanoyl) (E)-but-2-enedioate is CC(=O)CC(=O)OC(=O)/C=C/C(=O)OC(=O)CC(C)=O.
What is the InChIKey of bis(3-oxobutanoyl) (E)-but-2-enedioate?
The InChIKey is YCEPCOIZYRGRCF-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12O8/c1-7(13)5-11(17)19-9(15)3-4-10(16)20-12(18)6-8(2)14/h3-4H,5-6H2,1-2H3/b4-3+.
What are the key properties of bis(3-oxobutanoyl) (E)-but-2-enedioate?
bis(3-oxobutanoyl) (E)-but-2-enedioate has a molecular weight of 284.22 g/mol, XLogP of -0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxobutanoyl) (E)-but-2-enedioate is sourced from PubChem (CID 87650806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).