ethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate

C11H20O4 — CID 134868932

IUPACethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate
SMILESCCOC(=O)C(O)C(C)C(=O)C(C)(C)C
InChIInChI=1S/C11H20O4/c1-6-15-10(14)8(12)7(2)9(13)11(3,4)5/h7-8,12H,6H2,1-5H3
InChIKeyDPXDXHWNPWKPST-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.16
Rot. Bonds4

About ethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate

ethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate (PubChem CID 134868932) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate
PubChem CID134868932
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate
SMILESCCOC(=O)C(O)C(C)C(=O)C(C)(C)C
InChIInChI=1S/C11H20O4/c1-6-15-10(14)8(12)7(2)9(13)11(3,4)5/h7-8,12H,6H2,1-5H3
InChIKeyDPXDXHWNPWKPST-UHFFFAOYSA-N
XLogP1.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate?
The IUPAC name of ethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate (CID 134868932) is ethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate.
What is the SMILES notation for ethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate?
The canonical SMILES for ethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate is CCOC(=O)C(O)C(C)C(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate?
The InChIKey is DPXDXHWNPWKPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-6-15-10(14)8(12)7(2)9(13)11(3,4)5/h7-8,12H,6H2,1-5H3.
What are the key properties of ethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate?
ethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate has a molecular weight of 216.28 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3,5,5-trimethyl-4-oxohexanoate is sourced from PubChem (CID 134868932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).