(3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione

C11H11F3O4 — CID 165368381

IUPAC(3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione
SMILESC[C@@H]1CC(=O)/C(=C(\O)C2CC2C(F)(F)F)C(=O)O1
InChIInChI=1S/C11H11F3O4/c1-4-2-7(15)8(10(17)18-4)9(16)5-3-6(5)11(12,13)14/h4-6,16H,2-3H2,1H3/b9-8+/t4-,5?,6?/m1/s1
InChIKeyPEKBSMGFVPSQHO-JKPLXQSRSA-N
MW264.20 g/mol
LogP1.90
Rot. Bonds1

About (3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione

(3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione (PubChem CID 165368381) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is (3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name(3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione
PubChem CID165368381
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Name(3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione
SMILESC[C@@H]1CC(=O)/C(=C(\O)C2CC2C(F)(F)F)C(=O)O1
InChIInChI=1S/C11H11F3O4/c1-4-2-7(15)8(10(17)18-4)9(16)5-3-6(5)11(12,13)14/h4-6,16H,2-3H2,1H3/b9-8+/t4-,5?,6?/m1/s1
InChIKeyPEKBSMGFVPSQHO-JKPLXQSRSA-N
XLogP1.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione?
The IUPAC name of (3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione (CID 165368381) is (3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione.
What is the SMILES notation for (3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione?
The canonical SMILES for (3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione is C[C@@H]1CC(=O)/C(=C(\O)C2CC2C(F)(F)F)C(=O)O1.
What is the InChIKey of (3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione?
The InChIKey is PEKBSMGFVPSQHO-JKPLXQSRSA-N. The full InChI is InChI=1S/C11H11F3O4/c1-4-2-7(15)8(10(17)18-4)9(16)5-3-6(5)11(12,13)14/h4-6,16H,2-3H2,1H3/b9-8+/t4-,5?,6?/m1/s1.
What are the key properties of (3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione?
(3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione has a molecular weight of 264.20 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R)-3-[hydroxy-[2-(trifluoromethyl)cyclopropyl]methylidene]-6-methyloxane-2,4-dione is sourced from PubChem (CID 165368381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).