ethyl 3-(2-hydroxyethoxy)-4-oxopentanoate

C9H16O5 — CID 90003036

IUPACethyl 3-(2-hydroxyethoxy)-4-oxopentanoate
SMILESCCOC(=O)CC(OCCO)C(C)=O
InChIInChI=1S/C9H16O5/c1-3-13-9(12)6-8(7(2)11)14-5-4-10/h8,10H,3-6H2,1-2H3
InChIKeyLEMZUJPZOHZUFH-UHFFFAOYSA-N
MW204.22 g/mol
LogP-0.09
Rot. Bonds7

About ethyl 3-(2-hydroxyethoxy)-4-oxopentanoate

ethyl 3-(2-hydroxyethoxy)-4-oxopentanoate (PubChem CID 90003036) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl 3-(2-hydroxyethoxy)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxyethoxy)-4-oxopentanoate
PubChem CID90003036
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Nameethyl 3-(2-hydroxyethoxy)-4-oxopentanoate
SMILESCCOC(=O)CC(OCCO)C(C)=O
InChIInChI=1S/C9H16O5/c1-3-13-9(12)6-8(7(2)11)14-5-4-10/h8,10H,3-6H2,1-2H3
InChIKeyLEMZUJPZOHZUFH-UHFFFAOYSA-N
XLogP-0.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxyethoxy)-4-oxopentanoate?
The IUPAC name of ethyl 3-(2-hydroxyethoxy)-4-oxopentanoate (CID 90003036) is ethyl 3-(2-hydroxyethoxy)-4-oxopentanoate.
What is the SMILES notation for ethyl 3-(2-hydroxyethoxy)-4-oxopentanoate?
The canonical SMILES for ethyl 3-(2-hydroxyethoxy)-4-oxopentanoate is CCOC(=O)CC(OCCO)C(C)=O.
What is the InChIKey of ethyl 3-(2-hydroxyethoxy)-4-oxopentanoate?
The InChIKey is LEMZUJPZOHZUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-3-13-9(12)6-8(7(2)11)14-5-4-10/h8,10H,3-6H2,1-2H3.
What are the key properties of ethyl 3-(2-hydroxyethoxy)-4-oxopentanoate?
ethyl 3-(2-hydroxyethoxy)-4-oxopentanoate has a molecular weight of 204.22 g/mol, XLogP of -0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxyethoxy)-4-oxopentanoate is sourced from PubChem (CID 90003036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).