ethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate

C10H18O4 — CID 10176585

IUPACethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate
SMILESCCOC(=O)C(O)CC(=O)C(C)(C)C
InChIInChI=1S/C10H18O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h7,11H,5-6H2,1-4H3
InChIKeySLWZRTGQJXEEDG-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.92
Rot. Bonds4

About ethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate

ethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate (PubChem CID 10176585) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is ethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate
PubChem CID10176585
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nameethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate
SMILESCCOC(=O)C(O)CC(=O)C(C)(C)C
InChIInChI=1S/C10H18O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h7,11H,5-6H2,1-4H3
InChIKeySLWZRTGQJXEEDG-UHFFFAOYSA-N
XLogP0.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate?
The IUPAC name of ethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate (CID 10176585) is ethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate.
What is the SMILES notation for ethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate?
The canonical SMILES for ethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate is CCOC(=O)C(O)CC(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate?
The InChIKey is SLWZRTGQJXEEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h7,11H,5-6H2,1-4H3.
What are the key properties of ethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate?
ethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate has a molecular weight of 202.25 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-5,5-dimethyl-4-oxohexanoate is sourced from PubChem (CID 10176585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).