3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one

C12H15FO — CID 162786788

IUPAC3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)=CCC1(C)C=CC(=O)C=C1F
InChIInChI=1S/C12H15FO/c1-9(2)4-6-12(3)7-5-10(14)8-11(12)13/h4-5,7-8H,6H2,1-3H3
InChIKeyRVFVEWPQLKKTID-UHFFFAOYSA-N
MW194.25 g/mol
LogP3.34
Rot. Bonds2

About 3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one

3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one (PubChem CID 162786788) has the molecular formula C12H15FO and a molecular weight of 194.25 g/mol. Its IUPAC name is 3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
PubChem CID162786788
Molecular FormulaC12H15FO
Molecular Weight194.25 g/mol
Exact Mass194.11
IUPAC Name3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)=CCC1(C)C=CC(=O)C=C1F
InChIInChI=1S/C12H15FO/c1-9(2)4-6-12(3)7-5-10(14)8-11(12)13/h4-5,7-8H,6H2,1-3H3
InChIKeyRVFVEWPQLKKTID-UHFFFAOYSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one with MolForge

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Launch Full Analysis

Related Compounds

Zerumbone
CID 5470187
Artemisia ketone
CID 68346
2,5-Cyclohexadien-1-one, 3,4,4-trimethyl-
CID 298910
3,5-Cyclohexadiene-1,2-dione, 4-(1,1-dimethylethyl)-
CID 3013977
2,6,9,9-Tetramethyl-2,6,10-cycloundecatrien-1-one
CID 5372142
(2Z,6Z,10Z)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 5353004
2,6,9,9-Tetramethylcycloundeca-2,6,10-trien-1-one
CID 5725
5,5,8-Trimethylnona-3,7-dien-2-one
CID 3274410
3,4,4,5-Tetramethyl-2,5-cyclohexadien-1-one
CID 12564106
2,4,6-Trimethyl-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 342742
2,2-Dimethyl-4-hexen-3-one
CID 549990
4-Hexen-3-one, 2,2-dimethyl-
CID 5365983

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one (CID 162786788) is 3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one is CC(C)=CCC1(C)C=CC(=O)C=C1F.
What is the InChIKey of 3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
The InChIKey is RVFVEWPQLKKTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO/c1-9(2)4-6-12(3)7-5-10(14)8-11(12)13/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?
3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one has a molecular weight of 194.25 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 162786788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).