4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid

C13H16O7 — CID 139933244

IUPAC4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid
SMILESC=CC(=O)C(COC(=O)CCC(=O)O)OC(=O)C(=C)C
InChIInChI=1S/C13H16O7/c1-4-9(14)10(20-13(18)8(2)3)7-19-12(17)6-5-11(15)16/h4,10H,1-2,5-7H2,3H3,(H,15,16)
InChIKeyVCOHIQJSLSBTRH-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.64
Rot. Bonds9

About 4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid

4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid (PubChem CID 139933244) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is 4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid
PubChem CID139933244
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid
SMILESC=CC(=O)C(COC(=O)CCC(=O)O)OC(=O)C(=C)C
InChIInChI=1S/C13H16O7/c1-4-9(14)10(20-13(18)8(2)3)7-19-12(17)6-5-11(15)16/h4,10H,1-2,5-7H2,3H3,(H,15,16)
InChIKeyVCOHIQJSLSBTRH-UHFFFAOYSA-N
XLogP0.64
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

Bis(1-oxo-1-((prop-2-en-1-yl)oxy)propan-2-yl) 2-methylidenebutanedioate
CID 96463
dimethyl (2S)-2-acetyloxy-3-methylidenebutanedioate
CID 101784076
4-Ethoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid
CID 18793709
Dibutyl 2-hydroxy-3-methylidenebutanedioate
CID 20150092
[2-(2-Methylprop-2-enoyloxy)-3-oxopent-4-enyl] 2-methylprop-2-enoate
CID 22184325
Bis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate
CID 54313812
1-Prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate
CID 57024223
3-(2-Carboxyethoxycarbonyl)-2-prop-2-enoyloxybut-3-enoic acid
CID 57220095
(1-Hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate
CID 57260596
2-(3-Methyl-2-oxobut-3-enoxy)butanedioic acid
CID 87124433
4-Methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid
CID 87147718
2-But-3-enoyloxybutanedioic acid;2-methylprop-2-enoic acid
CID 87751047

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid (CID 139933244) is 4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid is C=CC(=O)C(COC(=O)CCC(=O)O)OC(=O)C(=C)C.
What is the InChIKey of 4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid?
The InChIKey is VCOHIQJSLSBTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-4-9(14)10(20-13(18)8(2)3)7-19-12(17)6-5-11(15)16/h4,10H,1-2,5-7H2,3H3,(H,15,16).
What are the key properties of 4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid?
4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid has a molecular weight of 284.26 g/mol, XLogP of 0.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylprop-2-enoyloxy)-3-oxopent-4-enoxy]-4-oxobutanoic acid is sourced from PubChem (CID 139933244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).