butyl 2-hydroxy-2-methyl-3-oxohexanoate

C11H20O4 — CID 23618765

IUPACbutyl 2-hydroxy-2-methyl-3-oxohexanoate
SMILESCCCCOC(=O)C(C)(O)C(=O)CCC
InChIInChI=1S/C11H20O4/c1-4-6-8-15-10(13)11(3,14)9(12)7-5-2/h14H,4-8H2,1-3H3
InChIKeyCNSKPKFRZWONQZ-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.45
Rot. Bonds7

About butyl 2-hydroxy-2-methyl-3-oxohexanoate

butyl 2-hydroxy-2-methyl-3-oxohexanoate (PubChem CID 23618765) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is butyl 2-hydroxy-2-methyl-3-oxohexanoate.

Molecular Properties

Compound Namebutyl 2-hydroxy-2-methyl-3-oxohexanoate
PubChem CID23618765
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namebutyl 2-hydroxy-2-methyl-3-oxohexanoate
SMILESCCCCOC(=O)C(C)(O)C(=O)CCC
InChIInChI=1S/C11H20O4/c1-4-6-8-15-10(13)11(3,14)9(12)7-5-2/h14H,4-8H2,1-3H3
InChIKeyCNSKPKFRZWONQZ-UHFFFAOYSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxy-2-methyl-3-oxohexanoate?
The IUPAC name of butyl 2-hydroxy-2-methyl-3-oxohexanoate (CID 23618765) is butyl 2-hydroxy-2-methyl-3-oxohexanoate.
What is the SMILES notation for butyl 2-hydroxy-2-methyl-3-oxohexanoate?
The canonical SMILES for butyl 2-hydroxy-2-methyl-3-oxohexanoate is CCCCOC(=O)C(C)(O)C(=O)CCC.
What is the InChIKey of butyl 2-hydroxy-2-methyl-3-oxohexanoate?
The InChIKey is CNSKPKFRZWONQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-6-8-15-10(13)11(3,14)9(12)7-5-2/h14H,4-8H2,1-3H3.
What are the key properties of butyl 2-hydroxy-2-methyl-3-oxohexanoate?
butyl 2-hydroxy-2-methyl-3-oxohexanoate has a molecular weight of 216.28 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxy-2-methyl-3-oxohexanoate is sourced from PubChem (CID 23618765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).