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

C16H29BO2 — CID 102036850

IUPAC2-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)C/C=C/[C@H](C)/C=C/B1OC(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/h8,10-14H,9H2,1-7H3/b10-8+,12-11+/t14-/m0/s1
InChIKeyTWEQQIKWJTYYOH-XJYSWKOESA-N
MW264.22 g/mol
LogP4.41
Rot. Bonds5

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

2-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102036850) has the molecular formula C16H29BO2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 2-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102036850
Molecular FormulaC16H29BO2
Molecular Weight264.22 g/mol
Exact Mass264.23
IUPAC Name2-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)C/C=C/[C@H](C)/C=C/B1OC(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/h8,10-14H,9H2,1-7H3/b10-8+,12-11+/t14-/m0/s1
InChIKeyTWEQQIKWJTYYOH-XJYSWKOESA-N
XLogP4.41
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 ≤ 54.41
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-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102036850) is 2-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)C/C=C/[C@H](C)/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is TWEQQIKWJTYYOH-XJYSWKOESA-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/h8,10-14H,9H2,1-7H3/b10-8+,12-11+/t14-/m0/s1.
What are the key properties of 2-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 264.22 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3R,4E)-3,7-dimethylocta-1,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102036850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).