ethyl 2-ethyl-2-hydroxy-4-oxopentanoate

C9H16O4 — CID 57019487

IUPACethyl 2-ethyl-2-hydroxy-4-oxopentanoate
SMILESCCOC(=O)C(O)(CC)CC(C)=O
InChIInChI=1S/C9H16O4/c1-4-9(12,6-7(3)10)8(11)13-5-2/h12H,4-6H2,1-3H3
InChIKeyJZKRDSTWCJMCBZ-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.67
Rot. Bonds5

About ethyl 2-ethyl-2-hydroxy-4-oxopentanoate

ethyl 2-ethyl-2-hydroxy-4-oxopentanoate (PubChem CID 57019487) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 2-ethyl-2-hydroxy-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-hydroxy-4-oxopentanoate
PubChem CID57019487
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 2-ethyl-2-hydroxy-4-oxopentanoate
SMILESCCOC(=O)C(O)(CC)CC(C)=O
InChIInChI=1S/C9H16O4/c1-4-9(12,6-7(3)10)8(11)13-5-2/h12H,4-6H2,1-3H3
InChIKeyJZKRDSTWCJMCBZ-UHFFFAOYSA-N
XLogP0.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-hydroxy-2-methyl-4-oxopentanoate
CID 11819507
Diacetyl-L-tartaric Anhydride
CID 13725948
2-Ethoxy-2-ethylbutanedioic acid
CID 21221933
Butyl 2-hydroxy-2-methyl-3-oxohexanoate
CID 23618765
Ethyl 2-hydroxy-3-methyl-4-oxopentanoate
CID 59900857
2-Ethyl-2-hydroxy-4-oxopentanoic acid
CID 88921535
diacetyl-L-tartaric acid anhydride
CID 102020809
Diacetyl-d-weinsaureanhydrid
CID 129631015
Acetic diacetyltartaric acid anhydride
CID 129664210
Dimethyl 2,3-diacetyltartrate
CID 129777542
Dimethyl 2-hydroxy-2-(isopropyl)succinate
CID 3016407
Ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanoate
CID 171492937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-hydroxy-4-oxopentanoate?
The IUPAC name of ethyl 2-ethyl-2-hydroxy-4-oxopentanoate (CID 57019487) is ethyl 2-ethyl-2-hydroxy-4-oxopentanoate.
What is the SMILES notation for ethyl 2-ethyl-2-hydroxy-4-oxopentanoate?
The canonical SMILES for ethyl 2-ethyl-2-hydroxy-4-oxopentanoate is CCOC(=O)C(O)(CC)CC(C)=O.
What is the InChIKey of ethyl 2-ethyl-2-hydroxy-4-oxopentanoate?
The InChIKey is JZKRDSTWCJMCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-9(12,6-7(3)10)8(11)13-5-2/h12H,4-6H2,1-3H3.
What are the key properties of ethyl 2-ethyl-2-hydroxy-4-oxopentanoate?
ethyl 2-ethyl-2-hydroxy-4-oxopentanoate has a molecular weight of 188.22 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-hydroxy-4-oxopentanoate is sourced from PubChem (CID 57019487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).