5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one

C12H12O2 — CID 125476597

IUPAC5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESC/C=C/COc1cccc2c1C(=O)C2
InChIInChI=1S/C12H12O2/c1-2-3-7-14-11-6-4-5-9-8-10(13)12(9)11/h2-6H,7-8H2,1H3/b3-2+
InChIKeyPMDWNKDEZWHHRR-NSCUHMNNSA-N
MW188.23 g/mol
LogP2.38
Rot. Bonds3

About 5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one

5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one (PubChem CID 125476597) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one.

Molecular Properties

Compound Name5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
PubChem CID125476597
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESC/C=C/COc1cccc2c1C(=O)C2
InChIInChI=1S/C12H12O2/c1-2-3-7-14-11-6-4-5-9-8-10(13)12(9)11/h2-6H,7-8H2,1H3/b3-2+
InChIKeyPMDWNKDEZWHHRR-NSCUHMNNSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The IUPAC name of 5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one (CID 125476597) is 5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one.
What is the SMILES notation for 5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The canonical SMILES for 5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one is C/C=C/COc1cccc2c1C(=O)C2.
What is the InChIKey of 5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The InChIKey is PMDWNKDEZWHHRR-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-3-7-14-11-6-4-5-9-8-10(13)12(9)11/h2-6H,7-8H2,1H3/b3-2+.
What are the key properties of 5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one has a molecular weight of 188.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-enoxy]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one is sourced from PubChem (CID 125476597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).