2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H33BF2O2 — CID 142279602

IUPAC2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1CC2CC(C)CC(C(CB3OC(C)(C)C(C)(C)O3)=C(F)F)(C1)C2
InChIInChI=1S/C20H33BF2O2/c1-13-7-15-8-14(2)10-20(9-13,11-15)16(17(22)23)12-21-24-18(3,4)19(5,6)25-21/h13-15H,7-12H2,1-6H3
InChIKeyHXRQUWOHGGEOBE-UHFFFAOYSA-N
MW354.29 g/mol
LogP6.08
Rot. Bonds3

About 2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 142279602) has the molecular formula C20H33BF2O2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID142279602
Molecular FormulaC20H33BF2O2
Molecular Weight354.29 g/mol
Exact Mass354.25
IUPAC Name2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1CC2CC(C)CC(C(CB3OC(C)(C)C(C)(C)O3)=C(F)F)(C1)C2
InChIInChI=1S/C20H33BF2O2/c1-13-7-15-8-14(2)10-20(9-13,11-15)16(17(22)23)12-21-24-18(3,4)19(5,6)25-21/h13-15H,7-12H2,1-6H3
InChIKeyHXRQUWOHGGEOBE-UHFFFAOYSA-N
XLogP6.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 142279602) is 2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1CC2CC(C)CC(C(CB3OC(C)(C)C(C)(C)O3)=C(F)F)(C1)C2.
What is the InChIKey of 2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HXRQUWOHGGEOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BF2O2/c1-13-7-15-8-14(2)10-20(9-13,11-15)16(17(22)23)12-21-24-18(3,4)19(5,6)25-21/h13-15H,7-12H2,1-6H3.
What are the key properties of 2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 354.29 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 142279602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).