2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane

C24H45BO — CID 13346326

IUPAC2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane
SMILESCCCCCC#C/C(=C/CCCCCC)B(OC(C)C)C(C)(C)C(C)C
InChIInChI=1S/C24H45BO/c1-9-11-13-15-17-19-23(20-18-16-14-12-10-2)25(26-22(5)6)24(7,8)21(3)4/h19,21-22H,9-17H2,1-8H3/b23-19-
InChIKeyWOKYTUHYXXHLRA-NMWGTECJSA-N
MW360.44 g/mol
LogP7.86
Rot. Bonds13

About 2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane

2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane (PubChem CID 13346326) has the molecular formula C24H45BO and a molecular weight of 360.44 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane.

Molecular Properties

Compound Name2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane
PubChem CID13346326
Molecular FormulaC24H45BO
Molecular Weight360.44 g/mol
Exact Mass360.36
IUPAC Name2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane
SMILESCCCCCC#C/C(=C/CCCCCC)B(OC(C)C)C(C)(C)C(C)C
InChIInChI=1S/C24H45BO/c1-9-11-13-15-17-19-23(20-18-16-14-12-10-2)25(26-22(5)6)24(7,8)21(3)4/h19,21-22H,9-17H2,1-8H3/b23-19-
InChIKeyWOKYTUHYXXHLRA-NMWGTECJSA-N
XLogP7.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane?
The IUPAC name of 2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane (CID 13346326) is 2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane.
What is the SMILES notation for 2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane?
The canonical SMILES for 2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane is CCCCCC#C/C(=C/CCCCCC)B(OC(C)C)C(C)(C)C(C)C.
What is the InChIKey of 2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane?
The InChIKey is WOKYTUHYXXHLRA-NMWGTECJSA-N. The full InChI is InChI=1S/C24H45BO/c1-9-11-13-15-17-19-23(20-18-16-14-12-10-2)25(26-22(5)6)24(7,8)21(3)4/h19,21-22H,9-17H2,1-8H3/b23-19-.
What are the key properties of 2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane?
2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane has a molecular weight of 360.44 g/mol, XLogP of 7.86, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-2-yl-[(E)-pentadec-8-en-6-yn-8-yl]-propan-2-yloxyborane is sourced from PubChem (CID 13346326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).