7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one

C15H19FO3 — CID 170534264

IUPAC7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1ccc(F)cc(OC2CCC2)c1=O
InChIInChI=1S/C15H19FO3/c1-2-3-9-18-13-8-7-11(16)10-14(15(13)17)19-12-5-4-6-12/h7-8,10,12H,2-6,9H2,1H3
InChIKeySDACARHLPAWFGI-UHFFFAOYSA-N
MW266.31 g/mol
LogP3.30
Rot. Bonds6

About 7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one

7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one (PubChem CID 170534264) has the molecular formula C15H19FO3 and a molecular weight of 266.31 g/mol. Its IUPAC name is 7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one
PubChem CID170534264
Molecular FormulaC15H19FO3
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Name7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1ccc(F)cc(OC2CCC2)c1=O
InChIInChI=1S/C15H19FO3/c1-2-3-9-18-13-8-7-11(16)10-14(15(13)17)19-12-5-4-6-12/h7-8,10,12H,2-6,9H2,1H3
InChIKeySDACARHLPAWFGI-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one?
The IUPAC name of 7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one (CID 170534264) is 7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one is CCCCOc1ccc(F)cc(OC2CCC2)c1=O.
What is the InChIKey of 7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one?
The InChIKey is SDACARHLPAWFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3/c1-2-3-9-18-13-8-7-11(16)10-14(15(13)17)19-12-5-4-6-12/h7-8,10,12H,2-6,9H2,1H3.
What are the key properties of 7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one?
7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one has a molecular weight of 266.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 170534264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).