6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one

C13H20O2 — CID 23051895

IUPAC6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one
SMILESCCCCOC12CCC=CC1C(C)C2=O
InChIInChI=1S/C13H20O2/c1-3-4-9-15-13-8-6-5-7-11(13)10(2)12(13)14/h5,7,10-11H,3-4,6,8-9H2,1-2H3
InChIKeyOUDPDBTXPQVAJX-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds4

About 6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one

6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one (PubChem CID 23051895) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one.

Molecular Properties

Compound Name6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one
PubChem CID23051895
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one
SMILESCCCCOC12CCC=CC1C(C)C2=O
InChIInChI=1S/C13H20O2/c1-3-4-9-15-13-8-6-5-7-11(13)10(2)12(13)14/h5,7,10-11H,3-4,6,8-9H2,1-2H3
InChIKeyOUDPDBTXPQVAJX-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one?
The IUPAC name of 6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one (CID 23051895) is 6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one.
What is the SMILES notation for 6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one?
The canonical SMILES for 6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one is CCCCOC12CCC=CC1C(C)C2=O.
What is the InChIKey of 6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one?
The InChIKey is OUDPDBTXPQVAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-4-9-15-13-8-6-5-7-11(13)10(2)12(13)14/h5,7,10-11H,3-4,6,8-9H2,1-2H3.
What are the key properties of 6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one?
6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one has a molecular weight of 208.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-8-methylbicyclo[4.2.0]oct-2-en-7-one is sourced from PubChem (CID 23051895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).