3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate

C14H17F3O3 — CID 174707112

IUPAC3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate
SMILESCCCC(=O)OCCCC1=CC=C(C(F)(F)F)C(=O)C1
InChIInChI=1S/C14H17F3O3/c1-2-4-13(19)20-8-3-5-10-6-7-11(12(18)9-10)14(15,16)17/h6-7H,2-5,8-9H2,1H3
InChIKeyAOATYCLVRDIADC-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.50
Rot. Bonds6

About 3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate

3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate (PubChem CID 174707112) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate.

Molecular Properties

Compound Name3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate
PubChem CID174707112
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate
SMILESCCCC(=O)OCCCC1=CC=C(C(F)(F)F)C(=O)C1
InChIInChI=1S/C14H17F3O3/c1-2-4-13(19)20-8-3-5-10-6-7-11(12(18)9-10)14(15,16)17/h6-7H,2-5,8-9H2,1H3
InChIKeyAOATYCLVRDIADC-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.50
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 3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate?
The IUPAC name of 3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate (CID 174707112) is 3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate.
What is the SMILES notation for 3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate?
The canonical SMILES for 3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate is CCCC(=O)OCCCC1=CC=C(C(F)(F)F)C(=O)C1.
What is the InChIKey of 3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate?
The InChIKey is AOATYCLVRDIADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-2-4-13(19)20-8-3-5-10-6-7-11(12(18)9-10)14(15,16)17/h6-7H,2-5,8-9H2,1H3.
What are the key properties of 3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate?
3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate has a molecular weight of 290.28 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propyl butanoate is sourced from PubChem (CID 174707112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).