butyl 2-hydroxy-5-methyl-3-oxohexanoate

C11H20O4 — CID 89274822

IUPACbutyl 2-hydroxy-5-methyl-3-oxohexanoate
SMILESCCCCOC(=O)C(O)C(=O)CC(C)C
InChIInChI=1S/C11H20O4/c1-4-5-6-15-11(14)10(13)9(12)7-8(2)3/h8,10,13H,4-7H2,1-3H3
InChIKeyXOFSTLMDHVNYOM-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.31
Rot. Bonds7

About butyl 2-hydroxy-5-methyl-3-oxohexanoate

butyl 2-hydroxy-5-methyl-3-oxohexanoate (PubChem CID 89274822) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is butyl 2-hydroxy-5-methyl-3-oxohexanoate.

Molecular Properties

Compound Namebutyl 2-hydroxy-5-methyl-3-oxohexanoate
PubChem CID89274822
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namebutyl 2-hydroxy-5-methyl-3-oxohexanoate
SMILESCCCCOC(=O)C(O)C(=O)CC(C)C
InChIInChI=1S/C11H20O4/c1-4-5-6-15-11(14)10(13)9(12)7-8(2)3/h8,10,13H,4-7H2,1-3H3
InChIKeyXOFSTLMDHVNYOM-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
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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Related Compounds

butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
nonyl 3-methylbutanoate
CID 5463914
butoxymethyl 3-methylbutanoate
CID 89029796
butan-2-one;butyl acetate;4-methylpentan-2-one
CID 165016573
dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 88549827
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
1-O-butyl 3-O-propyl 2-ethylpropanedioate
CID 175092181
butyl 2-butoxy-3-hydroxybutanoate
CID 87978706
butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid
CID 87380952
dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
CID 88549392
butyl 2-acetyl-3-oxobutanoate
CID 4571459

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxy-5-methyl-3-oxohexanoate?
The IUPAC name of butyl 2-hydroxy-5-methyl-3-oxohexanoate (CID 89274822) is butyl 2-hydroxy-5-methyl-3-oxohexanoate.
What is the SMILES notation for butyl 2-hydroxy-5-methyl-3-oxohexanoate?
The canonical SMILES for butyl 2-hydroxy-5-methyl-3-oxohexanoate is CCCCOC(=O)C(O)C(=O)CC(C)C.
What is the InChIKey of butyl 2-hydroxy-5-methyl-3-oxohexanoate?
The InChIKey is XOFSTLMDHVNYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-5-6-15-11(14)10(13)9(12)7-8(2)3/h8,10,13H,4-7H2,1-3H3.
What are the key properties of butyl 2-hydroxy-5-methyl-3-oxohexanoate?
butyl 2-hydroxy-5-methyl-3-oxohexanoate has a molecular weight of 216.28 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxy-5-methyl-3-oxohexanoate is sourced from PubChem (CID 89274822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).