4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate

C12H13F3O6 — CID 11209080

IUPAC4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate
SMILESCCOC(=O)/C=C(C(=C/C(=O)OC)/C(=O)OC)\C(F)(F)F
InChIInChI=1S/C12H13F3O6/c1-4-21-10(17)6-8(12(13,14)15)7(11(18)20-3)5-9(16)19-2/h5-6H,4H2,1-3H3/b7-5-,8-6-
InChIKeyKCLJFUVDORAHEJ-SFECMWDFSA-N
MW310.22 g/mol
LogP1.31
Rot. Bonds5

About 4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate

4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate (PubChem CID 11209080) has the molecular formula C12H13F3O6 and a molecular weight of 310.22 g/mol. Its IUPAC name is 4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate
PubChem CID11209080
Molecular FormulaC12H13F3O6
Molecular Weight310.22 g/mol
Exact Mass310.07
IUPAC Name4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate
SMILESCCOC(=O)/C=C(C(=C/C(=O)OC)/C(=O)OC)\C(F)(F)F
InChIInChI=1S/C12H13F3O6/c1-4-21-10(17)6-8(12(13,14)15)7(11(18)20-3)5-9(16)19-2/h5-6H,4H2,1-3H3/b7-5-,8-6-
InChIKeyKCLJFUVDORAHEJ-SFECMWDFSA-N
XLogP1.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate 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 4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate?
The IUPAC name of 4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate (CID 11209080) is 4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate is CCOC(=O)/C=C(C(=C/C(=O)OC)/C(=O)OC)\C(F)(F)F.
What is the InChIKey of 4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate?
The InChIKey is KCLJFUVDORAHEJ-SFECMWDFSA-N. The full InChI is InChI=1S/C12H13F3O6/c1-4-21-10(17)6-8(12(13,14)15)7(11(18)20-3)5-9(16)19-2/h5-6H,4H2,1-3H3/b7-5-,8-6-.
What are the key properties of 4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate?
4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate has a molecular weight of 310.22 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate is sourced from PubChem (CID 11209080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).