6-butoxybicyclo[4.2.0]oct-2-en-7-one

C12H18O2 — CID 23051903

IUPAC6-butoxybicyclo[4.2.0]oct-2-en-7-one
SMILESCCCCOC12CCC=CC1CC2=O
InChIInChI=1S/C12H18O2/c1-2-3-8-14-12-7-5-4-6-10(12)9-11(12)13/h4,6,10H,2-3,5,7-9H2,1H3
InChIKeyZWDITZOSYBCVIM-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds4

About 6-butoxybicyclo[4.2.0]oct-2-en-7-one

6-butoxybicyclo[4.2.0]oct-2-en-7-one (PubChem CID 23051903) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 6-butoxybicyclo[4.2.0]oct-2-en-7-one.

Molecular Properties

Compound Name6-butoxybicyclo[4.2.0]oct-2-en-7-one
PubChem CID23051903
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name6-butoxybicyclo[4.2.0]oct-2-en-7-one
SMILESCCCCOC12CCC=CC1CC2=O
InChIInChI=1S/C12H18O2/c1-2-3-8-14-12-7-5-4-6-10(12)9-11(12)13/h4,6,10H,2-3,5,7-9H2,1H3
InChIKeyZWDITZOSYBCVIM-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.48
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-butoxybicyclo[4.2.0]oct-2-en-7-one?
The IUPAC name of 6-butoxybicyclo[4.2.0]oct-2-en-7-one (CID 23051903) is 6-butoxybicyclo[4.2.0]oct-2-en-7-one.
What is the SMILES notation for 6-butoxybicyclo[4.2.0]oct-2-en-7-one?
The canonical SMILES for 6-butoxybicyclo[4.2.0]oct-2-en-7-one is CCCCOC12CCC=CC1CC2=O.
What is the InChIKey of 6-butoxybicyclo[4.2.0]oct-2-en-7-one?
The InChIKey is ZWDITZOSYBCVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-8-14-12-7-5-4-6-10(12)9-11(12)13/h4,6,10H,2-3,5,7-9H2,1H3.
What are the key properties of 6-butoxybicyclo[4.2.0]oct-2-en-7-one?
6-butoxybicyclo[4.2.0]oct-2-en-7-one has a molecular weight of 194.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxybicyclo[4.2.0]oct-2-en-7-one is sourced from PubChem (CID 23051903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).