ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate

C16H23F3O2 — CID 135008467

IUPACethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate
SMILESCCOC(=O)/C(=C/C(F)(F)F)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H23F3O2/c1-5-21-15(20)14(11-16(17,18)19)10-9-13(4)8-6-7-12(2)3/h7,9,11H,5-6,8,10H2,1-4H3/b13-9+,14-11+
InChIKeyMMRLUJBTCPNAEZ-IJFRVEDASA-N
MW304.35 g/mol
LogP5.12
Rot. Bonds7

About ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate

ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate (PubChem CID 135008467) has the molecular formula C16H23F3O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate
PubChem CID135008467
Molecular FormulaC16H23F3O2
Molecular Weight304.35 g/mol
Exact Mass304.17
IUPAC Nameethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate
SMILESCCOC(=O)/C(=C/C(F)(F)F)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H23F3O2/c1-5-21-15(20)14(11-16(17,18)19)10-9-13(4)8-6-7-12(2)3/h7,9,11H,5-6,8,10H2,1-4H3/b13-9+,14-11+
InChIKeyMMRLUJBTCPNAEZ-IJFRVEDASA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.35
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate?
The IUPAC name of ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate (CID 135008467) is ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate?
The canonical SMILES for ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate is CCOC(=O)/C(=C/C(F)(F)F)C/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate?
The InChIKey is MMRLUJBTCPNAEZ-IJFRVEDASA-N. The full InChI is InChI=1S/C16H23F3O2/c1-5-21-15(20)14(11-16(17,18)19)10-9-13(4)8-6-7-12(2)3/h7,9,11H,5-6,8,10H2,1-4H3/b13-9+,14-11+.
What are the key properties of ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate?
ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate has a molecular weight of 304.35 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate is sourced from PubChem (CID 135008467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).