2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid

C11H18O6 — CID 134868896

IUPAC2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid
SMILESCCOC(=O)C(O)(CC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C11H18O6/c1-5-17-9(15)11(16,8(13)14)6-7(12)10(2,3)4/h16H,5-6H2,1-4H3,(H,13,14)
InChIKeyCHGIXWSDHSBYOE-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.37
Rot. Bonds5

About 2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid

2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid (PubChem CID 134868896) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid
PubChem CID134868896
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid
SMILESCCOC(=O)C(O)(CC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C11H18O6/c1-5-17-9(15)11(16,8(13)14)6-7(12)10(2,3)4/h16H,5-6H2,1-4H3,(H,13,14)
InChIKeyCHGIXWSDHSBYOE-UHFFFAOYSA-N
XLogP0.37
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate
CID 174437324
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
(3-ethoxy-2-hydroxy-2-methyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 58354404
ethyl 2-hydroxy-3-methoxy-2-methylpropanoate
CID 20566521
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
(2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid
CID 97161827
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid
CID 157432719
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate
CID 90962392
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
azane;ethyl 4-amino-2-hydroxy-2-methyl-3-oxobutanoate;oxalic acid
CID 87661931

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid (CID 134868896) is 2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid is CCOC(=O)C(O)(CC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid?
The InChIKey is CHGIXWSDHSBYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-5-17-9(15)11(16,8(13)14)6-7(12)10(2,3)4/h16H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid?
2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid has a molecular weight of 246.26 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid is sourced from PubChem (CID 134868896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).