4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane

C16H21BO2 — CID 100969380

IUPAC4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C\C=C\c2ccccc2)OC1(C)C
InChIInChI=1S/C16H21BO2/c1-15(2)16(3,4)19-17(18-15)13-9-8-12-14-10-6-5-7-11-14/h5-13H,1-4H3/b12-8+,13-9-
InChIKeyVJAVGDXXRLZHRT-UQXQTEIVSA-N
MW256.15 g/mol
LogP3.89
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane (PubChem CID 100969380) has the molecular formula C16H21BO2 and a molecular weight of 256.15 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
PubChem CID100969380
Molecular FormulaC16H21BO2
Molecular Weight256.15 g/mol
Exact Mass256.16
IUPAC Name4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C\C=C\c2ccccc2)OC1(C)C
InChIInChI=1S/C16H21BO2/c1-15(2)16(3,4)19-17(18-15)13-9-8-12-14-10-6-5-7-11-14/h5-13H,1-4H3/b12-8+,13-9-
InChIKeyVJAVGDXXRLZHRT-UQXQTEIVSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.15
LogP ≤ 53.89
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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Related Compounds

4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane
CID 139240145
4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane
CID 177432813
4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane
CID 123932763
trimethyl-[(1E,3E,5E)-1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,3,5-trien-2-yl]silane
CID 150068871
2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
CID 134978620
4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane
CID 12023376
N-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline
CID 102044613
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline
CID 135076461
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
4,4,5,5-tetramethyl-2-[(3E,5E)-6-phenylhexa-3,5-dien-3-yl]-1,3,2-dioxaborolane
CID 154711820

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane (CID 100969380) is 4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane is CC1(C)OB(/C=C\C=C\c2ccccc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane?
The InChIKey is VJAVGDXXRLZHRT-UQXQTEIVSA-N. The full InChI is InChI=1S/C16H21BO2/c1-15(2)16(3,4)19-17(18-15)13-9-8-12-14-10-6-5-7-11-14/h5-13H,1-4H3/b12-8+,13-9-.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane has a molecular weight of 256.15 g/mol, XLogP of 3.89, 3 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-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 100969380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).