[(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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Related Compounds

di(propan-2-yloxy)-[(1Z)-2-propylpenta-1,4-dienyl]borane
CID 11550447
(4Z)-6-iodo-4-methylhexa-1,4-diene
CID 89280235
(6E)-3,7-dimethyldeca-1,6,9-trien-2-ol
CID 89256398
(4E,7E)-4,6,7-trimethylnona-1,4,7-triene
CID 20695244
(4E,7E)-4,7-dimethylnona-1,4,7-triene
CID 173333591
3,7-dimethyldeca-3,6,9-trien-2-amine
CID 123138602
(2E)-3-methylhexa-2,5-dienal
CID 88529058
4,6-dimethylocta-1,4,6-triene
CID 123877249
(3Z)-4-methylhepta-3,6-dien-1-ol
CID 14691517
(5Z)-6-methylnona-5,8-dien-3-ol
CID 59545208
(3Z)-4-methylhepta-3,6-dienoic acid
CID 14197243
3,6-dimethylnona-1,3,5,8-tetraene
CID 90934144

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).