2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H30BFO2 — CID 171110496

IUPAC2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)CCCC(CC=C(F)B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C17H30BFO2/c1-15(2)11-7-8-13(12-15)9-10-14(19)18-20-16(3,4)17(5,6)21-18/h10,13H,7-9,11-12H2,1-6H3
InChIKeyMUPMCKNTVYJRPT-UHFFFAOYSA-N
MW296.24 g/mol
LogP5.08
Rot. Bonds3

About 2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110496) has the molecular formula C17H30BFO2 and a molecular weight of 296.24 g/mol. Its IUPAC name is 2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110496
Molecular FormulaC17H30BFO2
Molecular Weight296.24 g/mol
Exact Mass296.23
IUPAC Name2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)CCCC(CC=C(F)B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C17H30BFO2/c1-15(2)11-7-8-13(12-15)9-10-14(19)18-20-16(3,4)17(5,6)21-18/h10,13H,7-9,11-12H2,1-6H3
InChIKeyMUPMCKNTVYJRPT-UHFFFAOYSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.24
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-cyclohexyl-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177469361
4,4,5,5-tetramethyl-2-[(Z)-2-(1-methylcyclohexyl)ethenyl]-1,3,2-dioxaborolane
CID 134903682
4,4,5,5-Tetramethyl-2-[1-(spiro[3.5]nonan-2-yl)vinyl]-1,3,2-dioxaborolane
CID 138981013
2-((1-Allylcyclohexyl)methyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162407516
2-[(4-Tert-butylcyclohexylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164643528
2-[1-Fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109953
2-[1-Fluoro-2-(4-propan-2-ylcyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109957
2-[2-(1-Adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110325
2-(1-Fluoro-3,3,6-trimethylhept-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110434
2-(3-Cyclopentyl-1-fluoro-3-methylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110439
2-(3-Cyclohexyl-1-fluoro-3-methylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110457
2-(4-Cyclobutyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110466

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110496) is 2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)CCCC(CC=C(F)B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of 2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MUPMCKNTVYJRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BFO2/c1-15(2)11-7-8-13(12-15)9-10-14(19)18-20-16(3,4)17(5,6)21-18/h10,13H,7-9,11-12H2,1-6H3.
What are the key properties of 2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 296.24 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).