2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H31BO2 — CID 59052615

IUPAC2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)=CCC/C(C)=C/CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H31BO2/c1-14(2)10-8-11-15(3)12-9-13-18-19-16(4,5)17(6,7)20-18/h10,12H,8-9,11,13H2,1-7H3/b15-12+
InChIKeyYVRZEPMZYYXVPY-NTCAYCPXSA-N
MW278.24 g/mol
LogP5.16
Rot. Bonds6

About 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 59052615) has the molecular formula C17H31BO2 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID59052615
Molecular FormulaC17H31BO2
Molecular Weight278.24 g/mol
Exact Mass278.24
IUPAC Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)=CCC/C(C)=C/CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H31BO2/c1-14(2)10-8-11-15(3)12-9-13-18-19-16(4,5)17(6,7)20-18/h10,12H,8-9,11,13H2,1-7H3/b15-12+
InChIKeyYVRZEPMZYYXVPY-NTCAYCPXSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.24
LogP ≤ 55.16
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-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 59052615) is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)=CCC/C(C)=C/CCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YVRZEPMZYYXVPY-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H31BO2/c1-14(2)10-8-11-15(3)12-9-13-18-19-16(4,5)17(6,7)20-18/h10,12H,8-9,11,13H2,1-7H3/b15-12+.
What are the key properties of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 278.24 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 59052615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).