[6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate

C13H15F3O4 — CID 175172897

IUPAC[6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate
SMILESCCCCCC(=O)OC1(OC(F)(F)F)C=CC=CC1=O
InChIInChI=1S/C13H15F3O4/c1-2-3-4-8-11(18)19-12(20-13(14,15)16)9-6-5-7-10(12)17/h5-7,9H,2-4,8H2,1H3
InChIKeyQIDBPRUYWRHXBT-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.04
Rot. Bonds6

About [6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate

[6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate (PubChem CID 175172897) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is [6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate.

Molecular Properties

Compound Name[6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate
PubChem CID175172897
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name[6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate
SMILESCCCCCC(=O)OC1(OC(F)(F)F)C=CC=CC1=O
InChIInChI=1S/C13H15F3O4/c1-2-3-4-8-11(18)19-12(20-13(14,15)16)9-6-5-7-10(12)17/h5-7,9H,2-4,8H2,1H3
InChIKeyQIDBPRUYWRHXBT-UHFFFAOYSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate?
The IUPAC name of [6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate (CID 175172897) is [6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate.
What is the SMILES notation for [6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate?
The canonical SMILES for [6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate is CCCCCC(=O)OC1(OC(F)(F)F)C=CC=CC1=O.
What is the InChIKey of [6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate?
The InChIKey is QIDBPRUYWRHXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-2-3-4-8-11(18)19-12(20-13(14,15)16)9-6-5-7-10(12)17/h5-7,9H,2-4,8H2,1H3.
What are the key properties of [6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate?
[6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate has a molecular weight of 292.25 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl] hexanoate is sourced from PubChem (CID 175172897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).