4,5-dioxohept-6-enyl 3-oxobutanoate

C11H14O5 — CID 21225467

IUPAC4,5-dioxohept-6-enyl 3-oxobutanoate
SMILESC=CC(=O)C(=O)CCCOC(=O)CC(C)=O
InChIInChI=1S/C11H14O5/c1-3-9(13)10(14)5-4-6-16-11(15)7-8(2)12/h3H,1,4-7H2,2H3
InChIKeyNQIOQHQUSMRIMF-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.61
Rot. Bonds8

About 4,5-dioxohept-6-enyl 3-oxobutanoate

4,5-dioxohept-6-enyl 3-oxobutanoate (PubChem CID 21225467) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4,5-dioxohept-6-enyl 3-oxobutanoate.

Molecular Properties

Compound Name4,5-dioxohept-6-enyl 3-oxobutanoate
PubChem CID21225467
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name4,5-dioxohept-6-enyl 3-oxobutanoate
SMILESC=CC(=O)C(=O)CCCOC(=O)CC(C)=O
InChIInChI=1S/C11H14O5/c1-3-9(13)10(14)5-4-6-16-11(15)7-8(2)12/h3H,1,4-7H2,2H3
InChIKeyNQIOQHQUSMRIMF-UHFFFAOYSA-N
XLogP0.61
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dioxohept-6-enyl 3-oxobutanoate?
The IUPAC name of 4,5-dioxohept-6-enyl 3-oxobutanoate (CID 21225467) is 4,5-dioxohept-6-enyl 3-oxobutanoate.
What is the SMILES notation for 4,5-dioxohept-6-enyl 3-oxobutanoate?
The canonical SMILES for 4,5-dioxohept-6-enyl 3-oxobutanoate is C=CC(=O)C(=O)CCCOC(=O)CC(C)=O.
What is the InChIKey of 4,5-dioxohept-6-enyl 3-oxobutanoate?
The InChIKey is NQIOQHQUSMRIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-9(13)10(14)5-4-6-16-11(15)7-8(2)12/h3H,1,4-7H2,2H3.
What are the key properties of 4,5-dioxohept-6-enyl 3-oxobutanoate?
4,5-dioxohept-6-enyl 3-oxobutanoate has a molecular weight of 226.23 g/mol, XLogP of 0.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dioxohept-6-enyl 3-oxobutanoate is sourced from PubChem (CID 21225467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).