ethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate

C14H16O5 — CID 11311592

IUPACethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate
SMILESCCOC(=O)/C=C1\OC(=O)C2=C1CC=CC(CC)O2
InChIInChI=1S/C14H16O5/c1-3-9-6-5-7-10-11(8-12(15)17-4-2)19-14(16)13(10)18-9/h5-6,8-9H,3-4,7H2,1-2H3/b11-8-
InChIKeyAXKXJNMWUPQOGD-FLIBITNWSA-N
MW264.28 g/mol
LogP2.00
Rot. Bonds3

About ethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate

ethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate (PubChem CID 11311592) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate
PubChem CID11311592
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Nameethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate
SMILESCCOC(=O)/C=C1\OC(=O)C2=C1CC=CC(CC)O2
InChIInChI=1S/C14H16O5/c1-3-9-6-5-7-10-11(8-12(15)17-4-2)19-14(16)13(10)18-9/h5-6,8-9H,3-4,7H2,1-2H3/b11-8-
InChIKeyAXKXJNMWUPQOGD-FLIBITNWSA-N
XLogP2.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate (CID 11311592) is ethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate is CCOC(=O)/C=C1\OC(=O)C2=C1CC=CC(CC)O2.
What is the InChIKey of ethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate?
The InChIKey is AXKXJNMWUPQOGD-FLIBITNWSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-9-6-5-7-10-11(8-12(15)17-4-2)19-14(16)13(10)18-9/h5-6,8-9H,3-4,7H2,1-2H3/b11-8-.
What are the key properties of ethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate?
ethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate has a molecular weight of 264.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(2-ethyl-8-oxo-2,5-dihydrofuro[3,4-b]oxepin-6-ylidene)acetate is sourced from PubChem (CID 11311592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).