(Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one

C12H19F3O2 — CID 166897023

IUPAC(Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one
SMILESCO/C(=C\C(=O)C(C)(C)C)C(C)(C)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-10(2,3)8(16)7-9(17-6)11(4,5)12(13,14)15/h7H,1-6H3/b9-7-
InChIKeyKDVOWWRUOCOWRI-CLFYSBASSA-N
MW252.28 g/mol
LogP3.72
Rot. Bonds3

About (Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one

(Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one (PubChem CID 166897023) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is (Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one.

Molecular Properties

Compound Name(Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one
PubChem CID166897023
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name(Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one
SMILESCO/C(=C\C(=O)C(C)(C)C)C(C)(C)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-10(2,3)8(16)7-9(17-6)11(4,5)12(13,14)15/h7H,1-6H3/b9-7-
InChIKeyKDVOWWRUOCOWRI-CLFYSBASSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
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)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one?
The IUPAC name of (Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one (CID 166897023) is (Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one.
What is the SMILES notation for (Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one?
The canonical SMILES for (Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one is CO/C(=C\C(=O)C(C)(C)C)C(C)(C)C(F)(F)F.
What is the InChIKey of (Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one?
The InChIKey is KDVOWWRUOCOWRI-CLFYSBASSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-10(2,3)8(16)7-9(17-6)11(4,5)12(13,14)15/h7H,1-6H3/b9-7-.
What are the key properties of (Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one?
(Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one has a molecular weight of 252.28 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one is sourced from PubChem (CID 166897023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).