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

C16H26O2 — CID 23051902

IUPAC6-butoxy-8-butylbicyclo[4.2.0]oct-2-en-7-one
SMILESCCCCOC12CCC=CC1C(CCCC)C2=O
InChIInChI=1S/C16H26O2/c1-3-5-9-13-14-10-7-8-11-16(14,15(13)17)18-12-6-4-2/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3
InChIKeyGCTADGKYVZTQHB-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.90
Rot. Bonds7

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

6-butoxy-8-butylbicyclo[4.2.0]oct-2-en-7-one (PubChem CID 23051902) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 6-butoxy-8-butylbicyclo[4.2.0]oct-2-en-7-one.

Molecular Properties

Compound Name6-butoxy-8-butylbicyclo[4.2.0]oct-2-en-7-one
PubChem CID23051902
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name6-butoxy-8-butylbicyclo[4.2.0]oct-2-en-7-one
SMILESCCCCOC12CCC=CC1C(CCCC)C2=O
InChIInChI=1S/C16H26O2/c1-3-5-9-13-14-10-7-8-11-16(14,15(13)17)18-12-6-4-2/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3
InChIKeyGCTADGKYVZTQHB-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.90
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-butylbicyclo[4.2.0]oct-2-en-7-one?
The IUPAC name of 6-butoxy-8-butylbicyclo[4.2.0]oct-2-en-7-one (CID 23051902) is 6-butoxy-8-butylbicyclo[4.2.0]oct-2-en-7-one.
What is the SMILES notation for 6-butoxy-8-butylbicyclo[4.2.0]oct-2-en-7-one?
The canonical SMILES for 6-butoxy-8-butylbicyclo[4.2.0]oct-2-en-7-one is CCCCOC12CCC=CC1C(CCCC)C2=O.
What is the InChIKey of 6-butoxy-8-butylbicyclo[4.2.0]oct-2-en-7-one?
The InChIKey is GCTADGKYVZTQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-5-9-13-14-10-7-8-11-16(14,15(13)17)18-12-6-4-2/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3.
What are the key properties of 6-butoxy-8-butylbicyclo[4.2.0]oct-2-en-7-one?
6-butoxy-8-butylbicyclo[4.2.0]oct-2-en-7-one has a molecular weight of 250.38 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-8-butylbicyclo[4.2.0]oct-2-en-7-one is sourced from PubChem (CID 23051902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).