5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene

C10H13FO — CID 87864987

IUPAC5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCCCCC1=CC=CC2(F)OC12
InChIInChI=1S/C10H13FO/c1-2-3-5-8-6-4-7-10(11)9(8)12-10/h4,6-7,9H,2-3,5H2,1H3
InChIKeyBPPSPQPCYPJYFC-UHFFFAOYSA-N
MW168.21 g/mol
LogP2.74
Rot. Bonds3

About 5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene

5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 87864987) has the molecular formula C10H13FO and a molecular weight of 168.21 g/mol. Its IUPAC name is 5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID87864987
Molecular FormulaC10H13FO
Molecular Weight168.21 g/mol
Exact Mass168.10
IUPAC Name5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCCCCC1=CC=CC2(F)OC12
InChIInChI=1S/C10H13FO/c1-2-3-5-8-6-4-7-10(11)9(8)12-10/h4,6-7,9H,2-3,5H2,1H3
InChIKeyBPPSPQPCYPJYFC-UHFFFAOYSA-N
XLogP2.74
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 87864987) is 5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene is CCCCC1=CC=CC2(F)OC12.
What is the InChIKey of 5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is BPPSPQPCYPJYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO/c1-2-3-5-8-6-4-7-10(11)9(8)12-10/h4,6-7,9H,2-3,5H2,1H3.
What are the key properties of 5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 168.21 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 87864987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).