2-oxoethyl 3-oxohexanoate

C8H12O4 — CID 175545562

IUPAC2-oxoethyl 3-oxohexanoate
SMILESCCCC(=O)CC(=O)OCC=O
InChIInChI=1S/C8H12O4/c1-2-3-7(10)6-8(11)12-5-4-9/h4H,2-3,5-6H2,1H3
InChIKeyGIOVXIURZRXEQF-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.49
Rot. Bonds6

About 2-oxoethyl 3-oxohexanoate

2-oxoethyl 3-oxohexanoate (PubChem CID 175545562) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-oxoethyl 3-oxohexanoate.

Molecular Properties

Compound Name2-oxoethyl 3-oxohexanoate
PubChem CID175545562
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-oxoethyl 3-oxohexanoate
SMILESCCCC(=O)CC(=O)OCC=O
InChIInChI=1S/C8H12O4/c1-2-3-7(10)6-8(11)12-5-4-9/h4H,2-3,5-6H2,1H3
InChIKeyGIOVXIURZRXEQF-UHFFFAOYSA-N
XLogP0.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 3-oxohexanoate?
The IUPAC name of 2-oxoethyl 3-oxohexanoate (CID 175545562) is 2-oxoethyl 3-oxohexanoate.
What is the SMILES notation for 2-oxoethyl 3-oxohexanoate?
The canonical SMILES for 2-oxoethyl 3-oxohexanoate is CCCC(=O)CC(=O)OCC=O.
What is the InChIKey of 2-oxoethyl 3-oxohexanoate?
The InChIKey is GIOVXIURZRXEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-3-7(10)6-8(11)12-5-4-9/h4H,2-3,5-6H2,1H3.
What are the key properties of 2-oxoethyl 3-oxohexanoate?
2-oxoethyl 3-oxohexanoate has a molecular weight of 172.18 g/mol, XLogP of 0.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 3-oxohexanoate is sourced from PubChem (CID 175545562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).