(2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one

C17H17F3O — CID 23747853

IUPAC(2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one
SMILESCC(C)/C=C1\CC/C(=C\c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H17F3O/c1-11(2)9-13-5-6-14(16(13)21)10-12-3-7-15(8-4-12)17(18,19)20/h3-4,7-11H,5-6H2,1-2H3/b13-9+,14-10+
InChIKeyYYCZICPOQIOIKL-UTLPMFLDSA-N
MW294.32 g/mol
LogP5.03
Rot. Bonds2

About (2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one

(2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one (PubChem CID 23747853) has the molecular formula C17H17F3O and a molecular weight of 294.32 g/mol. Its IUPAC name is (2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one
PubChem CID23747853
Molecular FormulaC17H17F3O
Molecular Weight294.32 g/mol
Exact Mass294.12
IUPAC Name(2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one
SMILESCC(C)/C=C1\CC/C(=C\c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H17F3O/c1-11(2)9-13-5-6-14(16(13)21)10-12-3-7-15(8-4-12)17(18,19)20/h3-4,7-11H,5-6H2,1-2H3/b13-9+,14-10+
InChIKeyYYCZICPOQIOIKL-UTLPMFLDSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.32
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one (CID 23747853) is (2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one is CC(C)/C=C1\CC/C(=C\c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of (2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one?
The InChIKey is YYCZICPOQIOIKL-UTLPMFLDSA-N. The full InChI is InChI=1S/C17H17F3O/c1-11(2)9-13-5-6-14(16(13)21)10-12-3-7-15(8-4-12)17(18,19)20/h3-4,7-11H,5-6H2,1-2H3/b13-9+,14-10+.
What are the key properties of (2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one?
(2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one has a molecular weight of 294.32 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-(2-methylpropylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 23747853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).