4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane

C21H37BO2 — CID 52952325

IUPAC4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H37BO2/c1-17(2)11-9-12-18(3)13-10-14-19(4)15-16-22-23-20(5,6)21(7,8)24-22/h11,13,15H,9-10,12,14,16H2,1-8H3/b18-13+,19-15+
InChIKeyZWBZIRGHJGAVNZ-HQSZAHFGSA-N
MW332.34 g/mol
LogP6.50
Rot. Bonds8

About 4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane (PubChem CID 52952325) has the molecular formula C21H37BO2 and a molecular weight of 332.34 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane
PubChem CID52952325
Molecular FormulaC21H37BO2
Molecular Weight332.34 g/mol
Exact Mass332.29
IUPAC Name4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H37BO2/c1-17(2)11-9-12-18(3)13-10-14-19(4)15-16-22-23-20(5,6)21(7,8)24-22/h11,13,15H,9-10,12,14,16H2,1-8H3/b18-13+,19-15+
InChIKeyZWBZIRGHJGAVNZ-HQSZAHFGSA-N
XLogP6.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.34
LogP ≤ 56.50
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

2-(Cyclopent-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486611
2-(Cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10932675
1-Cycloheptenylboronic acid pinacol ester
CID 15486609
4,4,5,5-tetramethyl-2-((2Z)-pent-2-en-3-yl)-1,3,2-dioxaborolane
CID 58548511
(Z)-4,4,5,5-tetramethyl-2-(oct-4-en-4-yl)-1,3,2-dioxaborolane
CID 11264894
4,4,5,5-tetramethyl-2-[(E)-pent-3-en-2-yl]-1,3,2-dioxaborolane
CID 21771552
2-[(Z)-dodec-6-en-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149059896
Agn-PC-009zql
CID 11482352
(Z)-2-(hex-3-en-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10943741
2-Cyclohex-2-en-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11252761
2-(2-Cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486612
2-[(E)-hex-2-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15748687

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane (CID 52952325) is 4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane?
The InChIKey is ZWBZIRGHJGAVNZ-HQSZAHFGSA-N. The full InChI is InChI=1S/C21H37BO2/c1-17(2)11-9-12-18(3)13-10-14-19(4)15-16-22-23-20(5,6)21(7,8)24-22/h11,13,15H,9-10,12,14,16H2,1-8H3/b18-13+,19-15+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane has a molecular weight of 332.34 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 52952325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).