4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane

C13H23F — CID 158566716

IUPAC4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane
SMILESCC(C)(C)/C=C/C1CCC(C)(F)CC1
InChIInChI=1S/C13H23F/c1-12(2,3)8-5-11-6-9-13(4,14)10-7-11/h5,8,11H,6-7,9-10H2,1-4H3/b8-5+
InChIKeyWAYWHXVFMUZRAL-VMPITWQZSA-N
MW198.32 g/mol
LogP4.51
Rot. Bonds1

About 4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane

4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane (PubChem CID 158566716) has the molecular formula C13H23F and a molecular weight of 198.32 g/mol. Its IUPAC name is 4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane.

Molecular Properties

Compound Name4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane
PubChem CID158566716
Molecular FormulaC13H23F
Molecular Weight198.32 g/mol
Exact Mass198.18
IUPAC Name4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane
SMILESCC(C)(C)/C=C/C1CCC(C)(F)CC1
InChIInChI=1S/C13H23F/c1-12(2,3)8-5-11-6-9-13(4,14)10-7-11/h5,8,11H,6-7,9-10H2,1-4H3/b8-5+
InChIKeyWAYWHXVFMUZRAL-VMPITWQZSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.32
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane
CID 158566713
1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane
CID 158566719
1-fluoro-4-(4-fluoro-4-methylcyclohexyl)-1-methylcyclohexane
CID 54567710
4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane
CID 142543146
2-(4-fluoro-4-methylcyclohexyl)ethanamine
CID 84650939
1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone
CID 102588819
(4-fluoro-4-methylcyclohexyl)methanol
CID 84649094
(E)-3-(4,4-dimethylcyclohexyl)prop-2-enal
CID 130596296
1-fluoro-1-methylcyclopropane
CID 18684623
2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane
CID 175612284
(E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one
CID 130596270
1-fluoro-1-methylcycloheptane
CID 57055784

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane?
The IUPAC name of 4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane (CID 158566716) is 4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane.
What is the SMILES notation for 4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane?
The canonical SMILES for 4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane is CC(C)(C)/C=C/C1CCC(C)(F)CC1.
What is the InChIKey of 4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane?
The InChIKey is WAYWHXVFMUZRAL-VMPITWQZSA-N. The full InChI is InChI=1S/C13H23F/c1-12(2,3)8-5-11-6-9-13(4,14)10-7-11/h5,8,11H,6-7,9-10H2,1-4H3/b8-5+.
What are the key properties of 4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane?
4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane has a molecular weight of 198.32 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane is sourced from PubChem (CID 158566716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).