2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H27BO2 — CID 130113616

IUPAC2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)C2CC=C(CB3OC(C)(C)C(C)(C)O3)C1C2
InChIInChI=1S/C16H27BO2/c1-14(2)12-8-7-11(13(14)9-12)10-17-18-15(3,4)16(5,6)19-17/h7,12-13H,8-10H2,1-6H3
InChIKeyNANDAFYHWGDTBN-UHFFFAOYSA-N
MW262.20 g/mol
LogP4.07
Rot. Bonds2

About 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 130113616) has the molecular formula C16H27BO2 and a molecular weight of 262.20 g/mol. Its IUPAC name is 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID130113616
Molecular FormulaC16H27BO2
Molecular Weight262.20 g/mol
Exact Mass262.21
IUPAC Name2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)C2CC=C(CB3OC(C)(C)C(C)(C)O3)C1C2
InChIInChI=1S/C16H27BO2/c1-14(2)12-8-7-11(13(14)9-12)10-17-18-15(3,4)16(5,6)19-17/h7,12-13H,8-10H2,1-6H3
InChIKeyNANDAFYHWGDTBN-UHFFFAOYSA-N
XLogP4.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 67996111
tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium
CID 177408471
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium
CID 14634830
3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,2-dimethylpropan-1-ol
CID 118072767
3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid
CID 130925830
2-(isocyanatomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 105437148
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite
CID 162522509
2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol
CID 98476018
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
CID 11435490
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl carbamate
CID 131003222
(1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 123726795
3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethyloxirane
CID 10708525

Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 130113616) is 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)C2CC=C(CB3OC(C)(C)C(C)(C)O3)C1C2.
What is the InChIKey of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is NANDAFYHWGDTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BO2/c1-14(2)12-8-7-11(13(14)9-12)10-17-18-15(3,4)16(5,6)19-17/h7,12-13H,8-10H2,1-6H3.
What are the key properties of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 262.20 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 130113616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).