2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid

C13H16O7 — CID 129241523

IUPAC2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid
SMILESC=C(C=C(C)C(=O)O)C(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C13H16O7/c1-8(12(16)17)6-9(2)13(18)20-5-4-19-11(15)7-10(3)14/h6H,2,4-5,7H2,1,3H3,(H,16,17)
InChIKeyBAGMDUMFYZAYDK-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.64
Rot. Bonds8

About 2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid

2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid (PubChem CID 129241523) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is 2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid
PubChem CID129241523
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid
SMILESC=C(C=C(C)C(=O)O)C(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C13H16O7/c1-8(12(16)17)6-9(2)13(18)20-5-4-19-11(15)7-10(3)14/h6H,2,4-5,7H2,1,3H3,(H,16,17)
InChIKeyBAGMDUMFYZAYDK-UHFFFAOYSA-N
XLogP0.64
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid?
The IUPAC name of 2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid (CID 129241523) is 2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid.
What is the SMILES notation for 2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid?
The canonical SMILES for 2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid is C=C(C=C(C)C(=O)O)C(=O)OCCOC(=O)CC(C)=O.
What is the InChIKey of 2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid?
The InChIKey is BAGMDUMFYZAYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-8(12(16)17)6-9(2)13(18)20-5-4-19-11(15)7-10(3)14/h6H,2,4-5,7H2,1,3H3,(H,16,17).
What are the key properties of 2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid?
2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid has a molecular weight of 284.26 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid is sourced from PubChem (CID 129241523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).