(E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione

C10H13F3O3 — CID 123401462

IUPAC(E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione
SMILESCO/C=C/C(=O)CC(=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C10H13F3O3/c1-9(2,10(11,12)13)8(15)6-7(14)4-5-16-3/h4-5H,6H2,1-3H3/b5-4+
InChIKeyFWXSIEZZLYCNAR-SNAWJCMRSA-N
MW238.20 g/mol
LogP2.26
Rot. Bonds5

About (E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione

(E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione (PubChem CID 123401462) has the molecular formula C10H13F3O3 and a molecular weight of 238.20 g/mol. Its IUPAC name is (E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione.

Molecular Properties

Compound Name(E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione
PubChem CID123401462
Molecular FormulaC10H13F3O3
Molecular Weight238.20 g/mol
Exact Mass238.08
IUPAC Name(E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione
SMILESCO/C=C/C(=O)CC(=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C10H13F3O3/c1-9(2,10(11,12)13)8(15)6-7(14)4-5-16-3/h4-5H,6H2,1-3H3/b5-4+
InChIKeyFWXSIEZZLYCNAR-SNAWJCMRSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione?
The IUPAC name of (E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione (CID 123401462) is (E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione.
What is the SMILES notation for (E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione?
The canonical SMILES for (E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione is CO/C=C/C(=O)CC(=O)C(C)(C)C(F)(F)F.
What is the InChIKey of (E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione?
The InChIKey is FWXSIEZZLYCNAR-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H13F3O3/c1-9(2,10(11,12)13)8(15)6-7(14)4-5-16-3/h4-5H,6H2,1-3H3/b5-4+.
What are the key properties of (E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione?
(E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione has a molecular weight of 238.20 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7,7,7-trifluoro-1-methoxy-6,6-dimethylhept-1-ene-3,5-dione is sourced from PubChem (CID 123401462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).