[(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane

C13H17B — CID 134890537

IUPAC[(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane
SMILESC#C/C(=C/B(CC=C)CC=C)CC=C
InChIInChI=1S/C13H17B/c1-5-9-13(8-4)12-14(10-6-2)11-7-3/h4-7,12H,1-3,9-11H2/b13-12-
InChIKeyOCRCIMMECQBUEC-SEYXRHQNSA-N
MW184.09 g/mol
LogP3.53
Rot. Bonds7

About [(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane

[(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane (PubChem CID 134890537) has the molecular formula C13H17B and a molecular weight of 184.09 g/mol. Its IUPAC name is [(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane.

Molecular Properties

Compound Name[(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane
PubChem CID134890537
Molecular FormulaC13H17B
Molecular Weight184.09 g/mol
Exact Mass184.14
IUPAC Name[(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane
SMILESC#C/C(=C/B(CC=C)CC=C)CC=C
InChIInChI=1S/C13H17B/c1-5-9-13(8-4)12-14(10-6-2)11-7-3/h4-7,12H,1-3,9-11H2/b13-12-
InChIKeyOCRCIMMECQBUEC-SEYXRHQNSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.09
LogP ≤ 53.53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-Methylidenehept-1-en-6-yne
CID 91189905
4-Methylidenehex-1-en-5-yne
CID 91573287
But-1-ene;2-methylbut-1-en-3-yne;propane
CID 142912190

Frequently Asked Questions

What is the IUPAC name of [(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane?
The IUPAC name of [(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane (CID 134890537) is [(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane.
What is the SMILES notation for [(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane?
The canonical SMILES for [(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane is C#C/C(=C/B(CC=C)CC=C)CC=C.
What is the InChIKey of [(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane?
The InChIKey is OCRCIMMECQBUEC-SEYXRHQNSA-N. The full InChI is InChI=1S/C13H17B/c1-5-9-13(8-4)12-14(10-6-2)11-7-3/h4-7,12H,1-3,9-11H2/b13-12-.
What are the key properties of [(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane?
[(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane has a molecular weight of 184.09 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-2-ethynylpenta-1,4-dienyl]-bis(prop-2-enyl)borane is sourced from PubChem (CID 134890537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).