2-ethyl-2H-oxepine-5,7-dione

C8H10O3 — CID 145030220

IUPAC2-ethyl-2H-oxepine-5,7-dione
SMILESCCC1C=CC(=O)CC(=O)O1
InChIInChI=1S/C8H10O3/c1-2-7-4-3-6(9)5-8(10)11-7/h3-4,7H,2,5H2,1H3
InChIKeyRUVVATBKHLPKHG-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.84
Rot. Bonds1

About 2-ethyl-2H-oxepine-5,7-dione

2-ethyl-2H-oxepine-5,7-dione (PubChem CID 145030220) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2-ethyl-2H-oxepine-5,7-dione.

Molecular Properties

Compound Name2-ethyl-2H-oxepine-5,7-dione
PubChem CID145030220
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2-ethyl-2H-oxepine-5,7-dione
SMILESCCC1C=CC(=O)CC(=O)O1
InChIInChI=1S/C8H10O3/c1-2-7-4-3-6(9)5-8(10)11-7/h3-4,7H,2,5H2,1H3
InChIKeyRUVVATBKHLPKHG-UHFFFAOYSA-N
XLogP0.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.84
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

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2-(Acetoxymethyl)-1,4-benzoquinone
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14-deoxymacrosphelide C
CID 9972658
Pyrenolide B
CID 134975228
(4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione
CID 11789806
ethyl (Z)-2-acetylhept-2-enoate
CID 14934834
Ethyl 2-acetyl-2-hexenoate
CID 348796
Ethyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 10888514

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2H-oxepine-5,7-dione?
The IUPAC name of 2-ethyl-2H-oxepine-5,7-dione (CID 145030220) is 2-ethyl-2H-oxepine-5,7-dione.
What is the SMILES notation for 2-ethyl-2H-oxepine-5,7-dione?
The canonical SMILES for 2-ethyl-2H-oxepine-5,7-dione is CCC1C=CC(=O)CC(=O)O1.
What is the InChIKey of 2-ethyl-2H-oxepine-5,7-dione?
The InChIKey is RUVVATBKHLPKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-7-4-3-6(9)5-8(10)11-7/h3-4,7H,2,5H2,1H3.
What are the key properties of 2-ethyl-2H-oxepine-5,7-dione?
2-ethyl-2H-oxepine-5,7-dione has a molecular weight of 154.16 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2H-oxepine-5,7-dione is sourced from PubChem (CID 145030220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).