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

C10H14O6 — CID 57146164

IUPAC4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid
SMILESC=C(C)C(O)C(=O)COC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6/c1-6(2)10(15)7(11)5-16-9(14)4-3-8(12)13/h10,15H,1,3-5H2,2H3,(H,12,13)
InChIKeyLSBINJFBZAPAHT-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.10
Rot. Bonds7

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

4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid (PubChem CID 57146164) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid
PubChem CID57146164
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid
SMILESC=C(C)C(O)C(=O)COC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6/c1-6(2)10(15)7(11)5-16-9(14)4-3-8(12)13/h10,15H,1,3-5H2,2H3,(H,12,13)
InChIKeyLSBINJFBZAPAHT-UHFFFAOYSA-N
XLogP-0.10
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid
CID 87223612
4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid
CID 54181846
4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
CID 87260744
4-[amino(hydroxy)methyl]pent-4-enoic acid
CID 129291308
(3-hydroxy-4-methyl-2-oxopent-4-enyl) phosphono hydrogen phosphate
CID 91354706
4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid
CID 87506668
ethyl (2S)-2-hydroxy-3-methylbut-3-enoate
CID 129371875
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid
CID 174755756
4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid
CID 18388488
4-(2-hydroxypentoxy)-4-oxobutanoic acid
CID 89428794

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid (CID 57146164) is 4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid is C=C(C)C(O)C(=O)COC(=O)CCC(=O)O.
What is the InChIKey of 4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid?
The InChIKey is LSBINJFBZAPAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-6(2)10(15)7(11)5-16-9(14)4-3-8(12)13/h10,15H,1,3-5H2,2H3,(H,12,13).
What are the key properties of 4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid?
4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid has a molecular weight of 230.22 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid is sourced from PubChem (CID 57146164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).