(E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one

C10H15F3O — CID 87916378

IUPAC(E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one
SMILESC/C(=C\C(=O)CC(F)(F)F)C(C)(C)C
InChIInChI=1S/C10H15F3O/c1-7(9(2,3)4)5-8(14)6-10(11,12)13/h5H,6H2,1-4H3/b7-5+
InChIKeyPXMDGCSFKLAXJS-FNORWQNLSA-N
MW208.22 g/mol
LogP3.50
Rot. Bonds2

About (E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one

(E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one (PubChem CID 87916378) has the molecular formula C10H15F3O and a molecular weight of 208.22 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one
PubChem CID87916378
Molecular FormulaC10H15F3O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC Name(E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one
SMILESC/C(=C\C(=O)CC(F)(F)F)C(C)(C)C
InChIInChI=1S/C10H15F3O/c1-7(9(2,3)4)5-8(14)6-10(11,12)13/h5H,6H2,1-4H3/b7-5+
InChIKeyPXMDGCSFKLAXJS-FNORWQNLSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one?
The IUPAC name of (E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one (CID 87916378) is (E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one?
The canonical SMILES for (E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one is C/C(=C\C(=O)CC(F)(F)F)C(C)(C)C.
What is the InChIKey of (E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one?
The InChIKey is PXMDGCSFKLAXJS-FNORWQNLSA-N. The full InChI is InChI=1S/C10H15F3O/c1-7(9(2,3)4)5-8(14)6-10(11,12)13/h5H,6H2,1-4H3/b7-5+.
What are the key properties of (E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one?
(E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one has a molecular weight of 208.22 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-5,6,6-trimethylhept-4-en-3-one is sourced from PubChem (CID 87916378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).