(3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol

C18H25F3O — CID 134980122

IUPAC(3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(O)C(F)(F)F)C(C)(C)CCC1
InChIInChI=1S/C18H25F3O/c1-13(7-5-9-16(22)18(19,20)21)10-11-15-14(2)8-6-12-17(15,3)4/h5,7,9-11,16,22H,6,8,12H2,1-4H3/b9-5+,11-10+,13-7+
InChIKeyDFNNUULUNROGNT-UTDVJLEFSA-N
MW314.39 g/mol
LogP5.49
Rot. Bonds4

About (3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol

(3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol (PubChem CID 134980122) has the molecular formula C18H25F3O and a molecular weight of 314.39 g/mol. Its IUPAC name is (3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol.

Molecular Properties

Compound Name(3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol
PubChem CID134980122
Molecular FormulaC18H25F3O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name(3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(O)C(F)(F)F)C(C)(C)CCC1
InChIInChI=1S/C18H25F3O/c1-13(7-5-9-16(22)18(19,20)21)10-11-15-14(2)8-6-12-17(15,3)4/h5,7,9-11,16,22H,6,8,12H2,1-4H3/b9-5+,11-10+,13-7+
InChIKeyDFNNUULUNROGNT-UTDVJLEFSA-N
XLogP5.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.39
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol?
The IUPAC name of (3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol (CID 134980122) is (3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol.
What is the SMILES notation for (3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol?
The canonical SMILES for (3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol is CC1=C(/C=C/C(C)=C/C=C/C(O)C(F)(F)F)C(C)(C)CCC1.
What is the InChIKey of (3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol?
The InChIKey is DFNNUULUNROGNT-UTDVJLEFSA-N. The full InChI is InChI=1S/C18H25F3O/c1-13(7-5-9-16(22)18(19,20)21)10-11-15-14(2)8-6-12-17(15,3)4/h5,7,9-11,16,22H,6,8,12H2,1-4H3/b9-5+,11-10+,13-7+.
What are the key properties of (3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol?
(3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol has a molecular weight of 314.39 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol is sourced from PubChem (CID 134980122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).