[(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane

C21H41B — CID 134881357

IUPAC[(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane
SMILESCC(C)=CCC/C(C)=C/CCB(C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C21H41B/c1-16(2)12-10-13-19(7)14-11-15-22(20(8)17(3)4)21(9)18(5)6/h12,14,17-18,20-21H,10-11,13,15H2,1-9H3/b19-14+
InChIKeyMWVRJQDGDVXHEC-XMHGGMMESA-N
MW304.37 g/mol
LogP7.66
Rot. Bonds10

About [(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane

[(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane (PubChem CID 134881357) has the molecular formula C21H41B and a molecular weight of 304.37 g/mol. Its IUPAC name is [(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane.

Molecular Properties

Compound Name[(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane
PubChem CID134881357
Molecular FormulaC21H41B
Molecular Weight304.37 g/mol
Exact Mass304.33
IUPAC Name[(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane
SMILESCC(C)=CCC/C(C)=C/CCB(C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C21H41B/c1-16(2)12-10-13-19(7)14-11-15-22(20(8)17(3)4)21(9)18(5)6/h12,14,17-18,20-21H,10-11,13,15H2,1-9H3/b19-14+
InChIKeyMWVRJQDGDVXHEC-XMHGGMMESA-N
XLogP7.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.37
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

Squalene
CID 638072
(6Z,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 11975273
2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 1105
(6Z,10E,14Z,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 25244109
Digeranyl
CID 10378654
Geran-8-YL geran
CID 446073
(all-Z)-1,5,9,13,17,21-hexamethyl-1,5,9,13,17,21-cyclotertracosahexaene
CID 153280933
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
Squalene, analytical standard
CID 5280370
6,10,15,19,23-Pentamethyl-tetracosa-1,2,6,10,14,18,22-heptaene
CID 14544614
6,10,15,19-Tetramethyl-tetracosa-1,2,6,10,14,18,22,23-octaene
CID 14544615
(1,5,9,14,18,22-Hexamethyl-tricosa-1,5,9,13,17,21-hexaenyl)-cyclopropane
CID 14544622

Frequently Asked Questions

What is the IUPAC name of [(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane?
The IUPAC name of [(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane (CID 134881357) is [(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane.
What is the SMILES notation for [(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane?
The canonical SMILES for [(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane is CC(C)=CCC/C(C)=C/CCB(C(C)C(C)C)C(C)C(C)C.
What is the InChIKey of [(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane?
The InChIKey is MWVRJQDGDVXHEC-XMHGGMMESA-N. The full InChI is InChI=1S/C21H41B/c1-16(2)12-10-13-19(7)14-11-15-22(20(8)17(3)4)21(9)18(5)6/h12,14,17-18,20-21H,10-11,13,15H2,1-9H3/b19-14+.
What are the key properties of [(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane?
[(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane has a molecular weight of 304.37 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane is sourced from PubChem (CID 134881357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).