ethane;5-ethyloxolane-2,4-dione

C8H14O3 — CID 143055068

IUPACethane;5-ethyloxolane-2,4-dione
SMILESCC.CCC1OC(=O)CC1=O
InChIInChI=1S/C6H8O3.C2H6/c1-2-5-4(7)3-6(8)9-5;1-2/h5H,2-3H2,1H3;1-2H3
InChIKeyISTARYLCAHUUKL-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.31
Rot. Bonds1

About ethane;5-ethyloxolane-2,4-dione

ethane;5-ethyloxolane-2,4-dione (PubChem CID 143055068) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethane;5-ethyloxolane-2,4-dione.

Molecular Properties

Compound Nameethane;5-ethyloxolane-2,4-dione
PubChem CID143055068
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethane;5-ethyloxolane-2,4-dione
SMILESCC.CCC1OC(=O)CC1=O
InChIInChI=1S/C6H8O3.C2H6/c1-2-5-4(7)3-6(8)9-5;1-2/h5H,2-3H2,1H3;1-2H3
InChIKeyISTARYLCAHUUKL-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyloxolane-2,4-dione?
The IUPAC name of ethane;5-ethyloxolane-2,4-dione (CID 143055068) is ethane;5-ethyloxolane-2,4-dione.
What is the SMILES notation for ethane;5-ethyloxolane-2,4-dione?
The canonical SMILES for ethane;5-ethyloxolane-2,4-dione is CC.CCC1OC(=O)CC1=O.
What is the InChIKey of ethane;5-ethyloxolane-2,4-dione?
The InChIKey is ISTARYLCAHUUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3.C2H6/c1-2-5-4(7)3-6(8)9-5;1-2/h5H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;5-ethyloxolane-2,4-dione?
ethane;5-ethyloxolane-2,4-dione has a molecular weight of 158.20 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyloxolane-2,4-dione is sourced from PubChem (CID 143055068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).