4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane

C19H37BO2 — CID 15399087

IUPAC4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane
SMILESCCCCCCCCCCC/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H37BO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18(2,3)19(4,5)22-20/h16-17H,6-15H2,1-5H3/b17-16+
InChIKeyZTGHDYUJZMWJOI-WUKNDPDISA-N
MW308.31 g/mol
LogP6.09
Rot. Bonds11

About 4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane (PubChem CID 15399087) has the molecular formula C19H37BO2 and a molecular weight of 308.31 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane
PubChem CID15399087
Molecular FormulaC19H37BO2
Molecular Weight308.31 g/mol
Exact Mass308.29
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane
SMILESCCCCCCCCCCC/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H37BO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18(2,3)19(4,5)22-20/h16-17H,6-15H2,1-5H3/b17-16+
InChIKeyZTGHDYUJZMWJOI-WUKNDPDISA-N
XLogP6.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.31
LogP ≤ 56.09
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'}

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Related Compounds

2-[(E)-hex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11106616
4,4,5,5-Tetramethyl-2-[(1E)-pent-1-en-1-yl]-1,3,2-dioxaborolane
CID 15211560
(E)-2-(Hept-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15181925
4,4,5,5-Tetramethyl-2-(pent-1-en-3-yl)-1,3,2-dioxaborolane
CID 11701200
trans-4,4,5,5-Tetramethyl-2-oct-1-enyl-1,3,2-dioxaborolane
CID 5706555
2-[(Z)-hex-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10104536
2-[(Z)-dodec-6-en-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149059896
2-(Cyclododecylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154832112
4,4,5,5-tetramethyl-2-[(Z)-oct-1-enyl]-1,3,2-dioxaborolane
CID 10857506
4-Pentenylboronic acid pinacol ester
CID 15260003
2-[(1Z)-cyclododecen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71463717
(E)-4,4,5,5-Tetramethyl-2-(non-1-en-1-yl)-1,3,2-dioxaborolane
CID 101353698

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane (CID 15399087) is 4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane is CCCCCCCCCCC/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane?
The InChIKey is ZTGHDYUJZMWJOI-WUKNDPDISA-N. The full InChI is InChI=1S/C19H37BO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18(2,3)19(4,5)22-20/h16-17H,6-15H2,1-5H3/b17-16+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane has a molecular weight of 308.31 g/mol, XLogP of 6.09, 11 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-[(E)-tridec-1-enyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 15399087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).