(3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one

C9H9F3O3 — CID 23272814

IUPAC(3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC12CC/C(=C(/O)C(F)(F)F)C(=O)C1O2
InChIInChI=1S/C9H9F3O3/c1-8-3-2-4(5(13)7(8)15-8)6(14)9(10,11)12/h7,14H,2-3H2,1H3/b6-4-
InChIKeyUNEZJKMMJCJRJM-XQRVVYSFSA-N
MW222.16 g/mol
LogP1.88
Rot. Bonds

About (3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one

(3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 23272814) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is (3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID23272814
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name(3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC12CC/C(=C(/O)C(F)(F)F)C(=O)C1O2
InChIInChI=1S/C9H9F3O3/c1-8-3-2-4(5(13)7(8)15-8)6(14)9(10,11)12/h7,14H,2-3H2,1H3/b6-4-
InChIKeyUNEZJKMMJCJRJM-XQRVVYSFSA-N
XLogP1.88
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-Oxabicyclo4.1.0heptan-2-one, 6-methyl-3-(1-methylethylidene)-
CID 61942
Rotundifolone
CID 442497
(1S)-6-methyl-3-(propan-2-ylidene)-7-oxabicyclo[4.1.0]heptan-2-one
CID 13424081
(1R,6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 124301340
(3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 59088446
(6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 118701394
(1S,6R)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 124301338
(1R,6R)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 124301339

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one (CID 23272814) is (3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one is CC12CC/C(=C(/O)C(F)(F)F)C(=O)C1O2.
What is the InChIKey of (3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is UNEZJKMMJCJRJM-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-8-3-2-4(5(13)7(8)15-8)6(14)9(10,11)12/h7,14H,2-3H2,1H3/b6-4-.
What are the key properties of (3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one?
(3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 222.16 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 23272814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).