butanoyl 2-hydroxy-2-methyl-3-oxohexanoate

C11H18O5 — CID 22931533

IUPACbutanoyl 2-hydroxy-2-methyl-3-oxohexanoate
SMILESCCCC(=O)OC(=O)C(C)(O)C(=O)CCC
InChIInChI=1S/C11H18O5/c1-4-6-8(12)11(3,15)10(14)16-9(13)7-5-2/h15H,4-7H2,1-3H3
InChIKeyZLUVPSOUYSOBFA-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.98
Rot. Bonds6

About butanoyl 2-hydroxy-2-methyl-3-oxohexanoate

butanoyl 2-hydroxy-2-methyl-3-oxohexanoate (PubChem CID 22931533) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is butanoyl 2-hydroxy-2-methyl-3-oxohexanoate.

Molecular Properties

Compound Namebutanoyl 2-hydroxy-2-methyl-3-oxohexanoate
PubChem CID22931533
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namebutanoyl 2-hydroxy-2-methyl-3-oxohexanoate
SMILESCCCC(=O)OC(=O)C(C)(O)C(=O)CCC
InChIInChI=1S/C11H18O5/c1-4-6-8(12)11(3,15)10(14)16-9(13)7-5-2/h15H,4-7H2,1-3H3
InChIKeyZLUVPSOUYSOBFA-UHFFFAOYSA-N
XLogP0.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanoyl 2-hydroxy-2-methyl-3-oxohexanoate?
The IUPAC name of butanoyl 2-hydroxy-2-methyl-3-oxohexanoate (CID 22931533) is butanoyl 2-hydroxy-2-methyl-3-oxohexanoate.
What is the SMILES notation for butanoyl 2-hydroxy-2-methyl-3-oxohexanoate?
The canonical SMILES for butanoyl 2-hydroxy-2-methyl-3-oxohexanoate is CCCC(=O)OC(=O)C(C)(O)C(=O)CCC.
What is the InChIKey of butanoyl 2-hydroxy-2-methyl-3-oxohexanoate?
The InChIKey is ZLUVPSOUYSOBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-6-8(12)11(3,15)10(14)16-9(13)7-5-2/h15H,4-7H2,1-3H3.
What are the key properties of butanoyl 2-hydroxy-2-methyl-3-oxohexanoate?
butanoyl 2-hydroxy-2-methyl-3-oxohexanoate has a molecular weight of 230.26 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 2-hydroxy-2-methyl-3-oxohexanoate is sourced from PubChem (CID 22931533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).