2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H40B2O4 — CID 11728853

IUPAC2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC/C(=C\CB1OC(C)(C)C(C)(C)O1)CC/C(C)=C/CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H40B2O4/c1-17(13-15-23-25-19(3,4)20(5,6)26-23)11-12-18(2)14-16-24-27-21(7,8)22(9,10)28-24/h13-14H,11-12,15-16H2,1-10H3/b17-13+,18-14+
InChIKeyMJEWNWUBCHTNTG-HBKJEHTGSA-N
MW390.18 g/mol
LogP5.84
Rot. Bonds7

About 2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 11728853) has the molecular formula C22H40B2O4 and a molecular weight of 390.18 g/mol. Its IUPAC name is 2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID11728853
Molecular FormulaC22H40B2O4
Molecular Weight390.18 g/mol
Exact Mass390.31
IUPAC Name2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC/C(=C\CB1OC(C)(C)C(C)(C)O1)CC/C(C)=C/CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H40B2O4/c1-17(13-15-23-25-19(3,4)20(5,6)26-23)11-12-18(2)14-16-24-27-21(7,8)22(9,10)28-24/h13-14H,11-12,15-16H2,1-10H3/b17-13+,18-14+
InChIKeyMJEWNWUBCHTNTG-HBKJEHTGSA-N
XLogP5.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.18
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[(Z)-dodec-6-en-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149059896
cis-4,5-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-octene
CID 15649673
2-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57416217
4,4,5,5-Tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane
CID 71143057
2-[(1Z)-cyclododecen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71463717
(E)-1-Hexene-1,2-diboronic acid bis(pinacol) ester
CID 5708399
4,4,5,5-tetramethyl-2-[(E,7E)-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]undec-5-en-6-yl]-1,3,2-dioxaborolane
CID 10949792
4,4,5,5-tetramethyl-2-[(1E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-dien-2-yl]-1,3,2-dioxaborolane
CID 11089744
2-[(Z)-1-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11749204
2-[1-Ethenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11760165
4,4,5,5-tetramethyl-2-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]-1,3,2-dioxaborolane
CID 11811253
4,4,5,5-tetramethyl-2-[(E)-3-methylhept-2-enyl]-1,3,2-dioxaborolane
CID 14742505

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 11728853) is 2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C/C(=C\CB1OC(C)(C)C(C)(C)O1)CC/C(C)=C/CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MJEWNWUBCHTNTG-HBKJEHTGSA-N. The full InChI is InChI=1S/C22H40B2O4/c1-17(13-15-23-25-19(3,4)20(5,6)26-23)11-12-18(2)14-16-24-27-21(7,8)22(9,10)28-24/h13-14H,11-12,15-16H2,1-10H3/b17-13+,18-14+.
What are the key properties of 2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 390.18 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 11728853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).