4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid

C11H16O6 — CID 87223612

IUPAC4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid
SMILESC=C(C)C(=O)C(O)CCOC(=O)CCC(=O)O
InChIInChI=1S/C11H16O6/c1-7(2)11(16)8(12)5-6-17-10(15)4-3-9(13)14/h8,12H,1,3-6H2,2H3,(H,13,14)
InChIKeyGHJFARXUBBZNLU-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.29
Rot. Bonds8

About 4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid

4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid (PubChem CID 87223612) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid
PubChem CID87223612
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid
SMILESC=C(C)C(=O)C(O)CCOC(=O)CCC(=O)O
InChIInChI=1S/C11H16O6/c1-7(2)11(16)8(12)5-6-17-10(15)4-3-9(13)14/h8,12H,1,3-6H2,2H3,(H,13,14)
InChIKeyGHJFARXUBBZNLU-UHFFFAOYSA-N
XLogP0.29
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.29
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-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
CID 87260744
4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid
CID 57146164
4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid
CID 18388488
4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid
CID 87506668
2-amino-4-(3-carboxypropanoyloxy)butanoic acid
CID 954
4-hydroxy-2-methylhept-1-en-3-one
CID 103454011
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate
CID 160907308
4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid
CID 141304633
butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592
4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid
CID 134236405

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid (CID 87223612) is 4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid is C=C(C)C(=O)C(O)CCOC(=O)CCC(=O)O.
What is the InChIKey of 4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid?
The InChIKey is GHJFARXUBBZNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-7(2)11(16)8(12)5-6-17-10(15)4-3-9(13)14/h8,12H,1,3-6H2,2H3,(H,13,14).
What are the key properties of 4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid?
4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid has a molecular weight of 244.24 g/mol, XLogP of 0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid is sourced from PubChem (CID 87223612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).