bis(3-oxopent-4-enyl) (E)-but-2-enedioate

C14H16O6 — CID 87874274

IUPACbis(3-oxopent-4-enyl) (E)-but-2-enedioate
SMILESC=CC(=O)CCOC(=O)/C=C/C(=O)OCCC(=O)C=C
InChIInChI=1S/C14H16O6/c1-3-11(15)7-9-19-13(17)5-6-14(18)20-10-8-12(16)4-2/h3-6H,1-2,7-10H2/b6-5+
InChIKeyIYMMKRRGNBAPLX-AATRIKPKSA-N
MW280.28 g/mol
LogP0.92
Rot. Bonds10

About bis(3-oxopent-4-enyl) (E)-but-2-enedioate

bis(3-oxopent-4-enyl) (E)-but-2-enedioate (PubChem CID 87874274) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is bis(3-oxopent-4-enyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(3-oxopent-4-enyl) (E)-but-2-enedioate
PubChem CID87874274
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namebis(3-oxopent-4-enyl) (E)-but-2-enedioate
SMILESC=CC(=O)CCOC(=O)/C=C/C(=O)OCCC(=O)C=C
InChIInChI=1S/C14H16O6/c1-3-11(15)7-9-19-13(17)5-6-14(18)20-10-8-12(16)4-2/h3-6H,1-2,7-10H2/b6-5+
InChIKeyIYMMKRRGNBAPLX-AATRIKPKSA-N
XLogP0.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-oxopent-4-enyl) (E)-but-2-enedioate?
The IUPAC name of bis(3-oxopent-4-enyl) (E)-but-2-enedioate (CID 87874274) is bis(3-oxopent-4-enyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(3-oxopent-4-enyl) (E)-but-2-enedioate?
The canonical SMILES for bis(3-oxopent-4-enyl) (E)-but-2-enedioate is C=CC(=O)CCOC(=O)/C=C/C(=O)OCCC(=O)C=C.
What is the InChIKey of bis(3-oxopent-4-enyl) (E)-but-2-enedioate?
The InChIKey is IYMMKRRGNBAPLX-AATRIKPKSA-N. The full InChI is InChI=1S/C14H16O6/c1-3-11(15)7-9-19-13(17)5-6-14(18)20-10-8-12(16)4-2/h3-6H,1-2,7-10H2/b6-5+.
What are the key properties of bis(3-oxopent-4-enyl) (E)-but-2-enedioate?
bis(3-oxopent-4-enyl) (E)-but-2-enedioate has a molecular weight of 280.28 g/mol, XLogP of 0.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxopent-4-enyl) (E)-but-2-enedioate is sourced from PubChem (CID 87874274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).