4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane

C25H48B2O4 — CID 16750755

IUPAC4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane
SMILESC=C(B1OC(C)(C)C(C)(C)O1)[C@@H](CCCCCCCCCC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H48B2O4/c1-11-12-13-14-15-16-17-18-19-21(27-30-24(7,8)25(9,10)31-27)20(2)26-28-22(3,4)23(5,6)29-26/h21H,2,11-19H2,1,3-10H3/t21-/m1/s1
InChIKeyKJKQJVJHIVMBOP-OAQYLSRUSA-N
MW434.28 g/mol
LogP7.17
Rot. Bonds12

About 4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane (PubChem CID 16750755) has the molecular formula C25H48B2O4 and a molecular weight of 434.28 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane
PubChem CID16750755
Molecular FormulaC25H48B2O4
Molecular Weight434.28 g/mol
Exact Mass434.37
IUPAC Name4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane
SMILESC=C(B1OC(C)(C)C(C)(C)O1)[C@@H](CCCCCCCCCC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H48B2O4/c1-11-12-13-14-15-16-17-18-19-21(27-30-24(7,8)25(9,10)31-27)20(2)26-28-22(3,4)23(5,6)29-26/h21H,2,11-19H2,1,3-10H3/t21-/m1/s1
InChIKeyKJKQJVJHIVMBOP-OAQYLSRUSA-N
XLogP7.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.28
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-(Cyclododecylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154832112
(E)-1-Pentene-1,2-diboronic acid bis(pinacol) ester
CID 5708400
2-[1-Cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 73095807
4,4,5,5-Tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]-1,3,2-dioxaborolane
CID 134904577
(E)-1-Hexene-1,2-diboronic acid bis(pinacol) ester
CID 5708399
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-(Dec-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11300086
4,4,5,5-tetramethyl-2-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-1,3,2-dioxaborolane
CID 11347361
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
2-[(1R)-1-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11773273
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
2-(2-Butyl-1-hexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 12569889

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane (CID 16750755) is 4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane is C=C(B1OC(C)(C)C(C)(C)O1)[C@@H](CCCCCCCCCC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane?
The InChIKey is KJKQJVJHIVMBOP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H48B2O4/c1-11-12-13-14-15-16-17-18-19-21(27-30-24(7,8)25(9,10)31-27)20(2)26-28-22(3,4)23(5,6)29-26/h21H,2,11-19H2,1,3-10H3/t21-/m1/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane has a molecular weight of 434.28 g/mol, XLogP of 7.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridec-1-en-3-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 16750755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).