(2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate

C11H16O5 — CID 57125177

IUPAC(2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate
SMILESCCCOC(=O)C(C)=COC(=O)C(=O)CC
InChIInChI=1S/C11H16O5/c1-4-6-15-10(13)8(3)7-16-11(14)9(12)5-2/h7H,4-6H2,1-3H3
InChIKeyGQDIMQUIKJXQEB-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.37
Rot. Bonds6

About (2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate

(2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate (PubChem CID 57125177) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate.

Molecular Properties

Compound Name(2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate
PubChem CID57125177
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate
SMILESCCCOC(=O)C(C)=COC(=O)C(=O)CC
InChIInChI=1S/C11H16O5/c1-4-6-15-10(13)8(3)7-16-11(14)9(12)5-2/h7H,4-6H2,1-3H3
InChIKeyGQDIMQUIKJXQEB-UHFFFAOYSA-N
XLogP1.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate?
The IUPAC name of (2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate (CID 57125177) is (2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate.
What is the SMILES notation for (2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate?
The canonical SMILES for (2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate is CCCOC(=O)C(C)=COC(=O)C(=O)CC.
What is the InChIKey of (2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate?
The InChIKey is GQDIMQUIKJXQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-4-6-15-10(13)8(3)7-16-11(14)9(12)5-2/h7H,4-6H2,1-3H3.
What are the key properties of (2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate?
(2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate has a molecular weight of 228.24 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxo-3-propoxyprop-1-enyl) 2-oxobutanoate is sourced from PubChem (CID 57125177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).