2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H23BO2 — CID 145390884

IUPAC2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C/C=C(\C=C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H23BO2/c1-7-10-14(8-2)15-11-9-12-16(13-15)19-20-17(3,4)18(5,6)21-19/h7-13H,1-2H2,3-6H3/b14-10+
InChIKeyJGGXJJHENNYLEH-GXDHUFHOSA-N
MW282.19 g/mol
LogP3.74
Rot. Bonds4

About 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 145390884) has the molecular formula C18H23BO2 and a molecular weight of 282.19 g/mol. Its IUPAC name is 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID145390884
Molecular FormulaC18H23BO2
Molecular Weight282.19 g/mol
Exact Mass282.18
IUPAC Name2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C/C=C(\C=C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H23BO2/c1-7-10-14(8-2)15-11-9-12-16(13-15)19-20-17(3,4)18(5,6)21-19/h7-13H,1-2H2,3-6H3/b14-10+
InChIKeyJGGXJJHENNYLEH-GXDHUFHOSA-N
XLogP3.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 53.74
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

N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 91809671
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]benzene
CID 144938700
methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928
3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid
CID 118859642
ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 142425283
2-cyclohexa-1,5-dien-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 172612946
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
2-ethenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 145214559
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-en-2-one
CID 156757981
8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171939449

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 145390884) is 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C/C=C(\C=C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JGGXJJHENNYLEH-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H23BO2/c1-7-10-14(8-2)15-11-9-12-16(13-15)19-20-17(3,4)18(5,6)21-19/h7-13H,1-2H2,3-6H3/b14-10+.
What are the key properties of 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 282.19 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 145390884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).