ethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate

C10H15F3O2 — CID 175390964

IUPACethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate
SMILESC=C(CCC(C)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H15F3O2/c1-4-15-9(14)7(2)5-6-8(3)10(11,12)13/h8H,2,4-6H2,1,3H3
InChIKeyLAVPCELZPBSOQD-UHFFFAOYSA-N
MW224.22 g/mol
LogP3.08
Rot. Bonds5

About ethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate

ethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate (PubChem CID 175390964) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate
PubChem CID175390964
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Nameethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate
SMILESC=C(CCC(C)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H15F3O2/c1-4-15-9(14)7(2)5-6-8(3)10(11,12)13/h8H,2,4-6H2,1,3H3
InChIKeyLAVPCELZPBSOQD-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate 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

3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexyl methacrylate
CID 2776195
Ethyl 3,3,4,4,5,5,6,6,6-nonafluoro-2-methylidenehexanoate
CID 20382963
Dimethyl 2-methyl-5-methyleneadipate
CID 107295
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate
CID 13173754
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl 2-methylidenehexanoate
CID 101900931
2-Methylenehexanoic acid 2,2,3,3,3-pentafluoropropyl ester
CID 21735098
Hexafluorobutyl methyl acrylate
CID 177838524
2-Methylenehexanoic acid 4,4,5,5,5-pentafluoropentyl ester
CID 101900933
(E)-Ethyl 2-Isobutyl-3-fluoroacrylate
CID 15595233
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-methylidenehexanoate
CID 19744942
Propyl 5,6,6-trifluoro-2-methylidene-3-(1,2,2-trifluoroethyl)hexanoate
CID 19744946
Ethyl 4,5,5-trifluoro-2-methylidenepentanoate
CID 21735064

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate?
The IUPAC name of ethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate (CID 175390964) is ethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate.
What is the SMILES notation for ethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate?
The canonical SMILES for ethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate is C=C(CCC(C)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate?
The InChIKey is LAVPCELZPBSOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-4-15-9(14)7(2)5-6-8(3)10(11,12)13/h8H,2,4-6H2,1,3H3.
What are the key properties of ethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate?
ethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate has a molecular weight of 224.22 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6,6-trifluoro-5-methyl-2-methylidenehexanoate is sourced from PubChem (CID 175390964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).