methane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane

C20H37BO2 — CID 164510841

IUPACmethane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
SMILESC.CCCCCC/C=C/C12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2
InChIInChI=1S/C19H33BO2.CH4/c1-6-7-8-9-10-11-12-18-13-19(14-18,15-18)20-21-16(2,3)17(4,5)22-20;/h11-12H,6-10,13-15H2,1-5H3;1H4/b12-11+;
InChIKeyCQHALXRXEJEXII-CALJPSDSSA-N
MW320.33 g/mol
LogP6.17
Rot. Bonds7

About methane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane

methane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane (PubChem CID 164510841) has the molecular formula C20H37BO2 and a molecular weight of 320.33 g/mol. Its IUPAC name is methane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Namemethane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
PubChem CID164510841
Molecular FormulaC20H37BO2
Molecular Weight320.33 g/mol
Exact Mass320.29
IUPAC Namemethane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
SMILESC.CCCCCC/C=C/C12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2
InChIInChI=1S/C19H33BO2.CH4/c1-6-7-8-9-10-11-12-18-13-19(14-18,15-18)20-21-16(2,3)17(4,5)22-20;/h11-12H,6-10,13-15H2,1-5H3;1H4/b12-11+;
InChIKeyCQHALXRXEJEXII-CALJPSDSSA-N
XLogP6.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.33
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-Tetramethyl-2-{spiro[3.3]hept-1-en-2-yl}-1,3,2-dioxaborolane
CID 140846178
2-[(Z)-2,2-dimethyldec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135008850
2-(3-(Hex-5-en-1-yl)bicyclo[1.1.1]pentan-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164510855
2-(3-(But-3-en-1-yl)bicyclo[1.1.1]pentan-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164510880
4,4,5,5-tetramethyl-2-[(E)-5,7,7-trimethyloct-2-enyl]-1,3,2-dioxaborolane
CID 164673329
4,4,5,5-Tetramethyl-2-(spiro[3.5]non-6-en-7-yl)-1,3,2-dioxaborolane
CID 59771252
4,4,5,5-Tetramethyl-2-[4-(1-propylcyclobutyl)cyclohepta-1,3,5-trien-1-yl]-1,3,2-dioxaborolane
CID 91036906
4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
CID 164510862

Frequently Asked Questions

What is the IUPAC name of methane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane?
The IUPAC name of methane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane (CID 164510841) is methane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane.
What is the SMILES notation for methane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane?
The canonical SMILES for methane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane is C.CCCCCC/C=C/C12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2.
What is the InChIKey of methane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane?
The InChIKey is CQHALXRXEJEXII-CALJPSDSSA-N. The full InChI is InChI=1S/C19H33BO2.CH4/c1-6-7-8-9-10-11-12-18-13-19(14-18,15-18)20-21-16(2,3)17(4,5)22-20;/h11-12H,6-10,13-15H2,1-5H3;1H4/b12-11+;.
What are the key properties of methane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane?
methane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane has a molecular weight of 320.33 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 164510841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).