4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid

C9H12O6 — CID 174755756

IUPAC4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid
SMILESC=CC(=O)C(O)COC(=O)CCC(=O)O
InChIInChI=1S/C9H12O6/c1-2-6(10)7(11)5-15-9(14)4-3-8(12)13/h2,7,11H,1,3-5H2,(H,12,13)
InChIKeyAYNAKDUDCUJRPR-UHFFFAOYSA-N
MW216.19 g/mol
LogP-0.49
Rot. Bonds7

About 4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid

4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid (PubChem CID 174755756) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid
PubChem CID174755756
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid
SMILESC=CC(=O)C(O)COC(=O)CCC(=O)O
InChIInChI=1S/C9H12O6/c1-2-6(10)7(11)5-15-9(14)4-3-8(12)13/h2,7,11H,1,3-5H2,(H,12,13)
InChIKeyAYNAKDUDCUJRPR-UHFFFAOYSA-N
XLogP-0.49
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
4-(2-hydroxy-3-oxopent-4-enoxy)-3-methyl-4-oxobutanoic acid;zinc
CID 174812080
4-oxo-4-(3-oxopent-4-en-2-ylperoxy)butanoic acid
CID 19029832
(2-hydroxy-3-oxopent-4-enyl) benzoate
CID 174976400
4-(2-hydroxypentoxy)-4-oxobutanoic acid
CID 89428794
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid
CID 58884340
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
5-(2-hydroxypropoxy)-5-oxopentanoic acid
CID 88687077
bis(2-methylpropyl) butanedioate;prop-1-ene
CID 159366466
sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride
CID 174966699

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid (CID 174755756) is 4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid is C=CC(=O)C(O)COC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid?
The InChIKey is AYNAKDUDCUJRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-2-6(10)7(11)5-15-9(14)4-3-8(12)13/h2,7,11H,1,3-5H2,(H,12,13).
What are the key properties of 4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid?
4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid has a molecular weight of 216.19 g/mol, XLogP of -0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid is sourced from PubChem (CID 174755756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).