2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H29BO2 — CID 57416217

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)=CCC/C(C)=C/CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H29BO2/c1-13(2)9-8-10-14(3)11-12-17-18-15(4,5)16(6,7)19-17/h9,11H,8,10,12H2,1-7H3/b14-11+
InChIKeyORYGVSJUFVNSST-SDNWHVSQSA-N
MW264.22 g/mol
LogP4.77
Rot. Bonds5

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 57416217) has the molecular formula C16H29BO2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID57416217
Molecular FormulaC16H29BO2
Molecular Weight264.22 g/mol
Exact Mass264.23
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)=CCC/C(C)=C/CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H29BO2/c1-13(2)9-8-10-14(3)11-12-17-18-15(4,5)16(6,7)19-17/h9,11H,8,10,12H2,1-7H3/b14-11+
InChIKeyORYGVSJUFVNSST-SDNWHVSQSA-N
XLogP4.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 54.77
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 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 57416217) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)=CCC/C(C)=C/CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ORYGVSJUFVNSST-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H29BO2/c1-13(2)9-8-10-14(3)11-12-17-18-15(4,5)16(6,7)19-17/h9,11H,8,10,12H2,1-7H3/b14-11+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 264.22 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 57416217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).