6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one

C12H17FO — CID 14665462

IUPAC6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one
SMILESC=C(C)CC1(F)CC(C)(C)C=CC1=O
InChIInChI=1S/C12H17FO/c1-9(2)7-12(13)8-11(3,4)6-5-10(12)14/h5-6H,1,7-8H2,2-4H3
InChIKeyMTSOVTOGGLEPOR-UHFFFAOYSA-N
MW196.26 g/mol
LogP3.22
Rot. Bonds2

About 6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one

6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one (PubChem CID 14665462) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is 6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one
PubChem CID14665462
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Name6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one
SMILESC=C(C)CC1(F)CC(C)(C)C=CC1=O
InChIInChI=1S/C12H17FO/c1-9(2)7-12(13)8-11(3,4)6-5-10(12)14/h5-6H,1,7-8H2,2-4H3
InChIKeyMTSOVTOGGLEPOR-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one?
The IUPAC name of 6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one (CID 14665462) is 6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for 6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one?
The canonical SMILES for 6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one is C=C(C)CC1(F)CC(C)(C)C=CC1=O.
What is the InChIKey of 6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one?
The InChIKey is MTSOVTOGGLEPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO/c1-9(2)7-12(13)8-11(3,4)6-5-10(12)14/h5-6H,1,7-8H2,2-4H3.
What are the key properties of 6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one?
6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one has a molecular weight of 196.26 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4,4-dimethyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 14665462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).