ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate

C11H14O4 — CID 44632466

IUPACethyl 2-(3,5-dioxocyclohepten-1-yl)acetate
SMILESCCOC(=O)CC1=CC(=O)CC(=O)CC1
InChIInChI=1S/C11H14O4/c1-2-15-11(14)6-8-3-4-9(12)7-10(13)5-8/h5H,2-4,6-7H2,1H3
InChIKeyXHVDFAKMYQXUAI-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.19
Rot. Bonds3

About ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate

ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate (PubChem CID 44632466) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dioxocyclohepten-1-yl)acetate
PubChem CID44632466
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Nameethyl 2-(3,5-dioxocyclohepten-1-yl)acetate
SMILESCCOC(=O)CC1=CC(=O)CC(=O)CC1
InChIInChI=1S/C11H14O4/c1-2-15-11(14)6-8-3-4-9(12)7-10(13)5-8/h5H,2-4,6-7H2,1H3
InChIKeyXHVDFAKMYQXUAI-UHFFFAOYSA-N
XLogP1.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
methyl 4-(2-ethoxy-2-oxoethyl)-2-methylcyclopenta-1,3-diene-1-carboxylate
CID 22392049
ethyl 2-(6-chloro-4-oxo-3H-pyridin-2-yl)acetate
CID 147145011
ethyl 3-(4-oxo-1,5,6,7-tetrahydroindol-3-yl)propanoate
CID 46914009
ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate
CID 125480749
ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate
CID 15437664
ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate
CID 138975493
ethyl 2-[5-(2,4-dioxopiperidin-1-yl)-3-pyridinyl]acetate
CID 167584122
ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
CID 97177704
methyl 4-(2-ethoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 15565780
ethyl 3-(cyclohepten-1-yl)propanoate
CID 135031394
ethyl 4-(cyclopenten-1-yl)-3-oxobutanoate
CID 154212044

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate?
The IUPAC name of ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate (CID 44632466) is ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate?
The canonical SMILES for ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate is CCOC(=O)CC1=CC(=O)CC(=O)CC1.
What is the InChIKey of ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate?
The InChIKey is XHVDFAKMYQXUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-2-15-11(14)6-8-3-4-9(12)7-10(13)5-8/h5H,2-4,6-7H2,1H3.
What are the key properties of ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate?
ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate has a molecular weight of 210.23 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate is sourced from PubChem (CID 44632466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).