methyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate

C13H15F3O3 — CID 143066031

IUPACmethyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate
SMILESC=C/C=C(\C=C/C/C(C)=C/C(=O)OC)OC(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-4-6-11(19-13(14,15)16)8-5-7-10(2)9-12(17)18-3/h4-6,8-9H,1,7H2,2-3H3/b8-5-,10-9+,11-6+
InChIKeyHSXVUKMVEFOSGS-NINSXORPSA-N
MW276.25 g/mol
LogP3.66
Rot. Bonds6

About methyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate

methyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate (PubChem CID 143066031) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate
PubChem CID143066031
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Namemethyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate
SMILESC=C/C=C(\C=C/C/C(C)=C/C(=O)OC)OC(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-4-6-11(19-13(14,15)16)8-5-7-10(2)9-12(17)18-3/h4-6,8-9H,1,7H2,2-3H3/b8-5-,10-9+,11-6+
InChIKeyHSXVUKMVEFOSGS-NINSXORPSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.66
H-Bond Donors ≤ 50
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate?
The IUPAC name of methyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate (CID 143066031) is methyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate.
What is the SMILES notation for methyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate?
The canonical SMILES for methyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate is C=C/C=C(\C=C/C/C(C)=C/C(=O)OC)OC(F)(F)F.
What is the InChIKey of methyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate?
The InChIKey is HSXVUKMVEFOSGS-NINSXORPSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-4-6-11(19-13(14,15)16)8-5-7-10(2)9-12(17)18-3/h4-6,8-9H,1,7H2,2-3H3/b8-5-,10-9+,11-6+.
What are the key properties of methyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate?
methyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate has a molecular weight of 276.25 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate is sourced from PubChem (CID 143066031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).