ethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate

C21H27F3O3 — CID 102457393

IUPACethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate
SMILESCCOC(=O)C(O)(C/C=C(\C)CCC=C(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H27F3O3/c1-5-27-19(25)20(26,14-13-16(4)8-6-7-15(2)3)17-9-11-18(12-10-17)21(22,23)24/h7,9-13,26H,5-6,8,14H2,1-4H3/b16-13+
InChIKeyJECCIDLDJFKBBE-DTQAZKPQSA-N
MW384.44 g/mol
LogP5.54
Rot. Bonds8

About ethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate

ethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate (PubChem CID 102457393) has the molecular formula C21H27F3O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate.

Molecular Properties

Compound Nameethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate
PubChem CID102457393
Molecular FormulaC21H27F3O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Nameethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate
SMILESCCOC(=O)C(O)(C/C=C(\C)CCC=C(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H27F3O3/c1-5-27-19(25)20(26,14-13-16(4)8-6-7-15(2)3)17-9-11-18(12-10-17)21(22,23)24/h7,9-13,26H,5-6,8,14H2,1-4H3/b16-13+
InChIKeyJECCIDLDJFKBBE-DTQAZKPQSA-N
XLogP5.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate?
The IUPAC name of ethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate (CID 102457393) is ethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate.
What is the SMILES notation for ethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate?
The canonical SMILES for ethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate is CCOC(=O)C(O)(C/C=C(\C)CCC=C(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate?
The InChIKey is JECCIDLDJFKBBE-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H27F3O3/c1-5-27-19(25)20(26,14-13-16(4)8-6-7-15(2)3)17-9-11-18(12-10-17)21(22,23)24/h7,9-13,26H,5-6,8,14H2,1-4H3/b16-13+.
What are the key properties of ethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate?
ethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate has a molecular weight of 384.44 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-2-hydroxy-5,9-dimethyl-2-[4-(trifluoromethyl)phenyl]deca-4,8-dienoate is sourced from PubChem (CID 102457393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).