8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one

C13H20O2 — CID 23051897

IUPAC8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one
SMILESCCCCC1C(=O)C2(OC)CCC=CC12
InChIInChI=1S/C13H20O2/c1-3-4-7-10-11-8-5-6-9-13(11,15-2)12(10)14/h5,8,10-11H,3-4,6-7,9H2,1-2H3
InChIKeyOMHAPHWABBQTBF-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds4

About 8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one

8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one (PubChem CID 23051897) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one.

Molecular Properties

Compound Name8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one
PubChem CID23051897
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one
SMILESCCCCC1C(=O)C2(OC)CCC=CC12
InChIInChI=1S/C13H20O2/c1-3-4-7-10-11-8-5-6-9-13(11,15-2)12(10)14/h5,8,10-11H,3-4,6-7,9H2,1-2H3
InChIKeyOMHAPHWABBQTBF-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one?
The IUPAC name of 8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one (CID 23051897) is 8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one.
What is the SMILES notation for 8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one?
The canonical SMILES for 8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one is CCCCC1C(=O)C2(OC)CCC=CC12.
What is the InChIKey of 8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one?
The InChIKey is OMHAPHWABBQTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-4-7-10-11-8-5-6-9-13(11,15-2)12(10)14/h5,8,10-11H,3-4,6-7,9H2,1-2H3.
What are the key properties of 8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one?
8-butyl-6-methoxybicyclo[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 8-butyl-6-methoxybicyclo[4.2.0]oct-2-en-7-one is sourced from PubChem (CID 23051897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).