(2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate

C10H14O5 — CID 174757741

IUPAC(2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate
SMILESC=CC(=O)C(C)(O)COC(=O)CC(C)=O
InChIInChI=1S/C10H14O5/c1-4-8(12)10(3,14)6-15-9(13)5-7(2)11/h4,14H,1,5-6H2,2-3H3
InChIKeyGAGMHXZHEHBJPV-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.01
Rot. Bonds6

About (2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate

(2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate (PubChem CID 174757741) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate.

Molecular Properties

Compound Name(2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate
PubChem CID174757741
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate
SMILESC=CC(=O)C(C)(O)COC(=O)CC(C)=O
InChIInChI=1S/C10H14O5/c1-4-8(12)10(3,14)6-15-9(13)5-7(2)11/h4,14H,1,5-6H2,2-3H3
InChIKeyGAGMHXZHEHBJPV-UHFFFAOYSA-N
XLogP0.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate?
The IUPAC name of (2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate (CID 174757741) is (2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate.
What is the SMILES notation for (2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate?
The canonical SMILES for (2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate is C=CC(=O)C(C)(O)COC(=O)CC(C)=O.
What is the InChIKey of (2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate?
The InChIKey is GAGMHXZHEHBJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-8(12)10(3,14)6-15-9(13)5-7(2)11/h4,14H,1,5-6H2,2-3H3.
What are the key properties of (2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate?
(2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate has a molecular weight of 214.22 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methyl-3-oxopent-4-enyl) 3-oxobutanoate is sourced from PubChem (CID 174757741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).