ethane;oxane-2,6-dione

C7H12O3 — CID 91538111

IUPACethane;oxane-2,6-dione
SMILESCC.O=C1CCCC(=O)O1
InChIInChI=1S/C5H6O3.C2H6/c6-4-2-1-3-5(7)8-4;1-2/h1-3H2;1-2H3
InChIKeyUFDYAHXBYHDFLF-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.27
Rot. Bonds

About ethane;oxane-2,6-dione

ethane;oxane-2,6-dione (PubChem CID 91538111) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethane;oxane-2,6-dione.

Molecular Properties

Compound Nameethane;oxane-2,6-dione
PubChem CID91538111
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameethane;oxane-2,6-dione
SMILESCC.O=C1CCCC(=O)O1
InChIInChI=1S/C5H6O3.C2H6/c6-4-2-1-3-5(7)8-4;1-2/h1-3H2;1-2H3
InChIKeyUFDYAHXBYHDFLF-UHFFFAOYSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Delta-Valerolactone
CID 10953
Glutaric anhydride
CID 7940
3,3-Dimethylglutaric anhydride
CID 77813
Dihydro-3,3-dimethyl-2H-pyran-2,6(3H)-dione
CID 76247
3-Methylglutaric anhydride
CID 77828
3,5-Dimethyloxane-2,6-dione
CID 544548
dihydro-3-methyl-2H-pyran-2,6(3H)-dione
CID 3015571
4-Ethyloxane-2,6-dione
CID 10464418
2H-Pyran-2,6(3H)-dione, dihydro-, reaction products with hydrogen peroxide
CID 90659438
cis-3,5-dimethyldihydro-2H-pyran-2,6(3H)-dione
CID 11804853
(2r,4r)-2,4-Dimethylglutaric anhydride
CID 12759365
(r)-Methylglutaric anhydride
CID 13081233

Frequently Asked Questions

What is the IUPAC name of ethane;oxane-2,6-dione?
The IUPAC name of ethane;oxane-2,6-dione (CID 91538111) is ethane;oxane-2,6-dione.
What is the SMILES notation for ethane;oxane-2,6-dione?
The canonical SMILES for ethane;oxane-2,6-dione is CC.O=C1CCCC(=O)O1.
What is the InChIKey of ethane;oxane-2,6-dione?
The InChIKey is UFDYAHXBYHDFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3.C2H6/c6-4-2-1-3-5(7)8-4;1-2/h1-3H2;1-2H3.
What are the key properties of ethane;oxane-2,6-dione?
ethane;oxane-2,6-dione has a molecular weight of 144.17 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;oxane-2,6-dione is sourced from PubChem (CID 91538111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).