ethyl 4-oxopentanoate

C7H12O3 — CID 10883

IUPACethyl 4-oxopentanoate
SMILESCCOC(=O)CCC(C)=O
InChIInChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
InChIKeyGMEONFUTDYJSNV-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.92
Rot. Bonds4

About ethyl 4-oxopentanoate

ethyl 4-oxopentanoate (PubChem CID 10883) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethyl 4-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-oxopentanoate
PubChem CID10883
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameethyl 4-oxopentanoate
SMILESCCOC(=O)CCC(C)=O
InChIInChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
InChIKeyGMEONFUTDYJSNV-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Gamma-Valerolactone
CID 7921
Ethyl valerate
CID 10882
Butyl levulinate
CID 16331
Methyl levulinate
CID 69354
Propyl levulinate
CID 221069
Isopropyl levulinate
CID 89084
2-Pentanone, 5-(acetyloxy)-
CID 21258
(R)-gamma-valerolactone
CID 642783
Ethyl 2,4-dioxovalerate
CID 69208
Ethyl 3-oxovalerate
CID 78656
Isoamyl levulinate
CID 522404
(S)-gamma-valerolactone
CID 7057988

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxopentanoate?
The IUPAC name of ethyl 4-oxopentanoate (CID 10883) is ethyl 4-oxopentanoate.
What is the SMILES notation for ethyl 4-oxopentanoate?
The canonical SMILES for ethyl 4-oxopentanoate is CCOC(=O)CCC(C)=O.
What is the InChIKey of ethyl 4-oxopentanoate?
The InChIKey is GMEONFUTDYJSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3.
What are the key properties of ethyl 4-oxopentanoate?
ethyl 4-oxopentanoate has a molecular weight of 144.17 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxopentanoate is sourced from PubChem (CID 10883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).