5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane

C11H19BO2 — CID 14927829

IUPAC5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane
SMILESCC(C)=C/C=C/B1OCC(C)(C)CO1
InChIInChI=1S/C11H19BO2/c1-10(2)6-5-7-12-13-8-11(3,4)9-14-12/h5-7H,8-9H2,1-4H3/b7-5+
InChIKeyYYXMYEGMKXCSQP-FNORWQNLSA-N
MW194.08 g/mol
LogP2.61
Rot. Bonds2

About 5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane

5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane (PubChem CID 14927829) has the molecular formula C11H19BO2 and a molecular weight of 194.08 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane
PubChem CID14927829
Molecular FormulaC11H19BO2
Molecular Weight194.08 g/mol
Exact Mass194.15
IUPAC Name5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane
SMILESCC(C)=C/C=C/B1OCC(C)(C)CO1
InChIInChI=1S/C11H19BO2/c1-10(2)6-5-7-12-13-8-11(3,4)9-14-12/h5-7H,8-9H2,1-4H3/b7-5+
InChIKeyYYXMYEGMKXCSQP-FNORWQNLSA-N
XLogP2.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.08
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane?
The IUPAC name of 5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane (CID 14927829) is 5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane.
What is the SMILES notation for 5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane?
The canonical SMILES for 5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane is CC(C)=C/C=C/B1OCC(C)(C)CO1.
What is the InChIKey of 5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane?
The InChIKey is YYXMYEGMKXCSQP-FNORWQNLSA-N. The full InChI is InChI=1S/C11H19BO2/c1-10(2)6-5-7-12-13-8-11(3,4)9-14-12/h5-7H,8-9H2,1-4H3/b7-5+.
What are the key properties of 5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane?
5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane has a molecular weight of 194.08 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane is sourced from PubChem (CID 14927829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).