6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one

C10H15F3O — CID 140721701

IUPAC6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one
SMILESC=C(C(=O)CCC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O/c1-7(10(11,12)13)8(14)5-6-9(2,3)4/h1,5-6H2,2-4H3
InChIKeyPBJLYNLVJPESBP-UHFFFAOYSA-N
MW208.22 g/mol
LogP3.50
Rot. Bonds3

About 6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one

6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one (PubChem CID 140721701) has the molecular formula C10H15F3O and a molecular weight of 208.22 g/mol. Its IUPAC name is 6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one.

Molecular Properties

Compound Name6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one
PubChem CID140721701
Molecular FormulaC10H15F3O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC Name6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one
SMILESC=C(C(=O)CCC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O/c1-7(10(11,12)13)8(14)5-6-9(2,3)4/h1,5-6H2,2-4H3
InChIKeyPBJLYNLVJPESBP-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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 6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one?
The IUPAC name of 6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one (CID 140721701) is 6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one.
What is the SMILES notation for 6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one?
The canonical SMILES for 6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one is C=C(C(=O)CCC(C)(C)C)C(F)(F)F.
What is the InChIKey of 6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one?
The InChIKey is PBJLYNLVJPESBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O/c1-7(10(11,12)13)8(14)5-6-9(2,3)4/h1,5-6H2,2-4H3.
What are the key properties of 6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one?
6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one has a molecular weight of 208.22 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-(trifluoromethyl)hept-1-en-3-one is sourced from PubChem (CID 140721701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).