1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione

C9H12O4 — CID 141064096

IUPAC1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione
SMILESC=C(OCC(=O)CC(C)=O)C(C)=O
InChIInChI=1S/C9H12O4/c1-6(10)4-9(12)5-13-8(3)7(2)11/h3-5H2,1-2H3
InChIKeyFEPXOBWQWJFQLH-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.65
Rot. Bonds6

About 1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione

1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione (PubChem CID 141064096) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione.

Molecular Properties

Compound Name1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione
PubChem CID141064096
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione
SMILESC=C(OCC(=O)CC(C)=O)C(C)=O
InChIInChI=1S/C9H12O4/c1-6(10)4-9(12)5-13-8(3)7(2)11/h3-5H2,1-2H3
InChIKeyFEPXOBWQWJFQLH-UHFFFAOYSA-N
XLogP0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Ethoxymethylidene)-1-methoxypentane-2,4-dione
CID 71831696
5-Ethoxyhex-5-ene-2,4-dione
CID 89819809
2-Ethenoxyhex-1-en-3-one
CID 123668026
2-Ethoxyhex-1-en-3-one
CID 13040570
(3Z)-3-(ethoxymethylidene)-1-methoxypentane-2,4-dione
CID 66490423

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione?
The IUPAC name of 1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione (CID 141064096) is 1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione.
What is the SMILES notation for 1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione?
The canonical SMILES for 1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione is C=C(OCC(=O)CC(C)=O)C(C)=O.
What is the InChIKey of 1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione?
The InChIKey is FEPXOBWQWJFQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(10)4-9(12)5-13-8(3)7(2)11/h3-5H2,1-2H3.
What are the key properties of 1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione?
1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione has a molecular weight of 184.19 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxobut-1-en-2-yloxy)pentane-2,4-dione is sourced from PubChem (CID 141064096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).