N-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine

C13H22BNO2 — CID 143898116

IUPACN-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine
SMILESC=N/C=C/C/C=C(\C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H22BNO2/c1-11(9-7-8-10-15-6)14-16-12(2,3)13(4,5)17-14/h8-10H,6-7H2,1-5H3/b10-8+,11-9+
InChIKeyGMLDUXUEYURNDG-GFULKKFKSA-N
MW235.14 g/mol
LogP3.17
Rot. Bonds4

About N-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine

N-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine (PubChem CID 143898116) has the molecular formula C13H22BNO2 and a molecular weight of 235.14 g/mol. Its IUPAC name is N-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine
PubChem CID143898116
Molecular FormulaC13H22BNO2
Molecular Weight235.14 g/mol
Exact Mass235.17
IUPAC NameN-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine
SMILESC=N/C=C/C/C=C(\C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H22BNO2/c1-11(9-7-8-10-15-6)14-16-12(2,3)13(4,5)17-14/h8-10H,6-7H2,1-5H3/b10-8+,11-9+
InChIKeyGMLDUXUEYURNDG-GFULKKFKSA-N
XLogP3.17
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1Z,4Z)-4-methylhexa-1,4-dienyl]methanimine
CID 143298314
(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoic acid
CID 70944716
methyl-[(2Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,4-dien-2-yl]diazene
CID 144995014
ethane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 144582849
tert-butyl-dimethyl-[(Z,2R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-en-2-yl]oxysilane
CID 122404223
4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide
CID 102486955
N-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine
CID 146981868
[(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate
CID 140735216
4,4,5,5-tetramethyl-2-[(2E,5E)-3,6,10-trimethylundeca-2,5,9-trien-2-yl]-1,3,2-dioxaborolane
CID 154715581
(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-ol
CID 138977970
2-[(E)-1-cyclohexylprop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67486908
4,4,5,5-tetramethyl-2-[(Z)-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]-1,3,2-dioxaborolane
CID 102455495

Frequently Asked Questions

What is the IUPAC name of N-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine?
The IUPAC name of N-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine (CID 143898116) is N-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine.
What is the SMILES notation for N-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine?
The canonical SMILES for N-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine is C=N/C=C/C/C=C(\C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine?
The InChIKey is GMLDUXUEYURNDG-GFULKKFKSA-N. The full InChI is InChI=1S/C13H22BNO2/c1-11(9-7-8-10-15-6)14-16-12(2,3)13(4,5)17-14/h8-10H,6-7H2,1-5H3/b10-8+,11-9+.
What are the key properties of N-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine?
N-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine has a molecular weight of 235.14 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,4-dienyl]methanimine is sourced from PubChem (CID 143898116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).