(Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one

C11H17F3O2 — CID 146666175

IUPAC(Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one
SMILESCCC(CC(F)(F)F)C(=O)/C=C(\O)C(C)C
InChIInChI=1S/C11H17F3O2/c1-4-8(6-11(12,13)14)10(16)5-9(15)7(2)3/h5,7-8,15H,4,6H2,1-3H3/b9-5-
InChIKeyZPUNQOUPRBUNCP-UITAMQMPSA-N
MW238.25 g/mol
LogP3.63
Rot. Bonds5

About (Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one

(Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one (PubChem CID 146666175) has the molecular formula C11H17F3O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is (Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one.

Molecular Properties

Compound Name(Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one
PubChem CID146666175
Molecular FormulaC11H17F3O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Name(Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one
SMILESCCC(CC(F)(F)F)C(=O)/C=C(\O)C(C)C
InChIInChI=1S/C11H17F3O2/c1-4-8(6-11(12,13)14)10(16)5-9(15)7(2)3/h5,7-8,15H,4,6H2,1-3H3/b9-5-
InChIKeyZPUNQOUPRBUNCP-UITAMQMPSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one?
The IUPAC name of (Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one (CID 146666175) is (Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one.
What is the SMILES notation for (Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one?
The canonical SMILES for (Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one is CCC(CC(F)(F)F)C(=O)/C=C(\O)C(C)C.
What is the InChIKey of (Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one?
The InChIKey is ZPUNQOUPRBUNCP-UITAMQMPSA-N. The full InChI is InChI=1S/C11H17F3O2/c1-4-8(6-11(12,13)14)10(16)5-9(15)7(2)3/h5,7-8,15H,4,6H2,1-3H3/b9-5-.
What are the key properties of (Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one?
(Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one has a molecular weight of 238.25 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethyl-1,1,1-trifluoro-6-hydroxy-7-methyloct-5-en-4-one is sourced from PubChem (CID 146666175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).