4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane

C20H31BO2 — CID 154712132

IUPAC4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane
SMILESC/C(=C\C(CB1OC(C)(C)C(C)(C)O1)C(C)C)c1ccccc1
InChIInChI=1S/C20H31BO2/c1-15(2)18(13-16(3)17-11-9-8-10-12-17)14-21-22-19(4,5)20(6,7)23-21/h8-13,15,18H,14H2,1-7H3/b16-13+
InChIKeyFCTKCTICVGRZQC-DTQAZKPQSA-N
MW314.28 g/mol
LogP5.45
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane (PubChem CID 154712132) has the molecular formula C20H31BO2 and a molecular weight of 314.28 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane
PubChem CID154712132
Molecular FormulaC20H31BO2
Molecular Weight314.28 g/mol
Exact Mass314.24
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane
SMILESC/C(=C\C(CB1OC(C)(C)C(C)(C)O1)C(C)C)c1ccccc1
InChIInChI=1S/C20H31BO2/c1-15(2)18(13-16(3)17-11-9-8-10-12-17)14-21-22-19(4,5)20(6,7)23-21/h8-13,15,18H,14H2,1-7H3/b16-13+
InChIKeyFCTKCTICVGRZQC-DTQAZKPQSA-N
XLogP5.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.28
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[(E,2R)-2-methyl-4-phenylpent-3-enyl]-1,3,2-dioxaborolane
CID 177396818
4,4,5,5-tetramethyl-2-[(E)-4-(4-methylphenyl)-2-phenylpent-3-enyl]-1,3,2-dioxaborolane
CID 154712426
2-[(E)-2-(3-fluorophenyl)-4-phenylpent-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154718674
4-methylhex-2-en-2-ylbenzene
CID 76543432
4-phenyl-2-propan-2-ylpent-3-enoic acid
CID 54028132
1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine
CID 132919216
4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane
CID 54597883
4-phenylpent-3-ene-1,2-diol
CID 67185961
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693
5-phenylhex-4-en-1-yn-3-ol
CID 130127782
4,4,5,5-tetramethyl-2-[(E)-3-phenylbut-2-en-2-yl]-1,3,2-dioxaborolane
CID 11196194
[(E)-but-2-en-2-yl]benzene;ethane;propane
CID 144534728

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane (CID 154712132) is 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane is C/C(=C\C(CB1OC(C)(C)C(C)(C)O1)C(C)C)c1ccccc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane?
The InChIKey is FCTKCTICVGRZQC-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H31BO2/c1-15(2)18(13-16(3)17-11-9-8-10-12-17)14-21-22-19(4,5)20(6,7)23-21/h8-13,15,18H,14H2,1-7H3/b16-13+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane has a molecular weight of 314.28 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-2-propan-2-ylpent-3-enyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 154712132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).