ethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate

C15H20O4 — CID 5372206

IUPACethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate
SMILESCCOC(=O)/C(=C1\CCC(=O)C1)C12CCCCC1O2
InChIInChI=1S/C15H20O4/c1-2-18-14(17)13(10-6-7-11(16)9-10)15-8-4-3-5-12(15)19-15/h12H,2-9H2,1H3/b13-10-
InChIKeyCUXHXTXRXIJMBT-RAXLEYEMSA-N
MW264.32 g/mol
LogP2.31
Rot. Bonds3

About ethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate

ethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate (PubChem CID 5372206) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate
PubChem CID5372206
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate
SMILESCCOC(=O)/C(=C1\CCC(=O)C1)C12CCCCC1O2
InChIInChI=1S/C15H20O4/c1-2-18-14(17)13(10-6-7-11(16)9-10)15-8-4-3-5-12(15)19-15/h12H,2-9H2,1H3/b13-10-
InChIKeyCUXHXTXRXIJMBT-RAXLEYEMSA-N
XLogP2.31
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate?
The IUPAC name of ethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate (CID 5372206) is ethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate is CCOC(=O)/C(=C1\CCC(=O)C1)C12CCCCC1O2.
What is the InChIKey of ethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate?
The InChIKey is CUXHXTXRXIJMBT-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H20O4/c1-2-18-14(17)13(10-6-7-11(16)9-10)15-8-4-3-5-12(15)19-15/h12H,2-9H2,1H3/b13-10-.
What are the key properties of ethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate?
ethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate has a molecular weight of 264.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-1-yl)-2-(3-oxocyclopentylidene)acetate is sourced from PubChem (CID 5372206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).