6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol

C18H27F3O — CID 123314886

IUPAC6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol
SMILESCC=CC=C(CC)C(=CC(=CC)C(C)(O)C(F)(F)F)CCC
InChIInChI=1S/C18H27F3O/c1-6-10-12-14(8-3)15(11-7-2)13-16(9-4)17(5,22)18(19,20)21/h6,9-10,12-13,22H,7-8,11H2,1-5H3
InChIKeyYINBEGFKYRXPFI-UHFFFAOYSA-N
MW316.41 g/mol
LogP5.89
Rot. Bonds7

About 6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol

6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol (PubChem CID 123314886) has the molecular formula C18H27F3O and a molecular weight of 316.41 g/mol. Its IUPAC name is 6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol.

Molecular Properties

Compound Name6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol
PubChem CID123314886
Molecular FormulaC18H27F3O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol
SMILESCC=CC=C(CC)C(=CC(=CC)C(C)(O)C(F)(F)F)CCC
InChIInChI=1S/C18H27F3O/c1-6-10-12-14(8-3)15(11-7-2)13-16(9-4)17(5,22)18(19,20)21/h6,9-10,12-13,22H,7-8,11H2,1-5H3
InChIKeyYINBEGFKYRXPFI-UHFFFAOYSA-N
XLogP5.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.41
LogP ≤ 55.89
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 6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol?
The IUPAC name of 6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol (CID 123314886) is 6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol.
What is the SMILES notation for 6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol?
The canonical SMILES for 6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol is CC=CC=C(CC)C(=CC(=CC)C(C)(O)C(F)(F)F)CCC.
What is the InChIKey of 6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol?
The InChIKey is YINBEGFKYRXPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O/c1-6-10-12-14(8-3)15(11-7-2)13-16(9-4)17(5,22)18(19,20)21/h6,9-10,12-13,22H,7-8,11H2,1-5H3.
What are the key properties of 6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol?
6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol has a molecular weight of 316.41 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-ethylidene-1,1,1-trifluoro-2-methyl-5-propyldeca-4,6,8-trien-2-ol is sourced from PubChem (CID 123314886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).