[(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane

C12H23BO2 — CID 102168063

IUPAC[(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane
SMILESC=CC/C(C)=C/B(OC(C)C)OC(C)C
InChIInChI=1S/C12H23BO2/c1-7-8-12(6)9-13(14-10(2)3)15-11(4)5/h7,9-11H,1,8H2,2-6H3/b12-9+
InChIKeyMAOQNISQCKZQAR-FMIVXFBMSA-N
MW210.13 g/mol
LogP3.39
Rot. Bonds7

About [(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane

[(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane (PubChem CID 102168063) has the molecular formula C12H23BO2 and a molecular weight of 210.13 g/mol. Its IUPAC name is [(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane.

Molecular Properties

Compound Name[(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane
PubChem CID102168063
Molecular FormulaC12H23BO2
Molecular Weight210.13 g/mol
Exact Mass210.18
IUPAC Name[(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane
SMILESC=CC/C(C)=C/B(OC(C)C)OC(C)C
InChIInChI=1S/C12H23BO2/c1-7-8-12(6)9-13(14-10(2)3)15-11(4)5/h7,9-11H,1,8H2,2-6H3/b12-9+
InChIKeyMAOQNISQCKZQAR-FMIVXFBMSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.13
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane?
The IUPAC name of [(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane (CID 102168063) is [(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane.
What is the SMILES notation for [(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane?
The canonical SMILES for [(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane is C=CC/C(C)=C/B(OC(C)C)OC(C)C.
What is the InChIKey of [(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane?
The InChIKey is MAOQNISQCKZQAR-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H23BO2/c1-7-8-12(6)9-13(14-10(2)3)15-11(4)5/h7,9-11H,1,8H2,2-6H3/b12-9+.
What are the key properties of [(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane?
[(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane has a molecular weight of 210.13 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-2-methylpenta-1,4-dienyl]-di(propan-2-yloxy)borane is sourced from PubChem (CID 102168063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).