bis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane

C19H37BO2 — CID 135048934

IUPACbis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane
SMILESCCCCCCCCC#CCB(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C19H37BO2/c1-8-9-10-11-12-13-14-15-16-17-20(21-18(2,3)4)22-19(5,6)7/h8-14,17H2,1-7H3
InChIKeyGVDOYQZUMUHTCX-UHFFFAOYSA-N
MW308.32 g/mol
LogP5.86
Rot. Bonds9

About bis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane

bis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane (PubChem CID 135048934) has the molecular formula C19H37BO2 and a molecular weight of 308.32 g/mol. Its IUPAC name is bis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane.

Molecular Properties

Compound Namebis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane
PubChem CID135048934
Molecular FormulaC19H37BO2
Molecular Weight308.32 g/mol
Exact Mass308.29
IUPAC Namebis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane
SMILESCCCCCCCCC#CCB(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C19H37BO2/c1-8-9-10-11-12-13-14-15-16-17-20(21-18(2,3)4)22-19(5,6)7/h8-14,17H2,1-7H3
InChIKeyGVDOYQZUMUHTCX-UHFFFAOYSA-N
XLogP5.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.32
LogP ≤ 55.86
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-t-butylperoxy-3-hexadecyne
CID 15446099
(2-Methylpropan-2-yl)oxy-dioctylborane
CID 140056859
2-Dodec-1-ynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101962414

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane?
The IUPAC name of bis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane (CID 135048934) is bis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane.
What is the SMILES notation for bis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane?
The canonical SMILES for bis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane is CCCCCCCCC#CCB(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of bis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane?
The InChIKey is GVDOYQZUMUHTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37BO2/c1-8-9-10-11-12-13-14-15-16-17-20(21-18(2,3)4)22-19(5,6)7/h8-14,17H2,1-7H3.
What are the key properties of bis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane?
bis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane has a molecular weight of 308.32 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylpropan-2-yl)oxy]-undec-2-ynylborane is sourced from PubChem (CID 135048934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).