4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane

C21H38B2O4 — CID 102361539

IUPAC4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane
SMILESC=C(C)/C(B1OC(C)(C)C(C)(C)O1)=C(/CCCC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H38B2O4/c1-12-13-14-16(22-24-18(4,5)19(6,7)25-22)17(15(2)3)23-26-20(8,9)21(10,11)27-23/h2,12-14H2,1,3-11H3/b17-16+
InChIKeyZZRFBBXHCGGINH-WUKNDPDISA-N
MW376.16 g/mol
LogP5.31
Rot. Bonds6

About 4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane (PubChem CID 102361539) has the molecular formula C21H38B2O4 and a molecular weight of 376.16 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane
PubChem CID102361539
Molecular FormulaC21H38B2O4
Molecular Weight376.16 g/mol
Exact Mass376.30
IUPAC Name4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane
SMILESC=C(C)/C(B1OC(C)(C)C(C)(C)O1)=C(/CCCC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H38B2O4/c1-12-13-14-16(22-24-18(4,5)19(6,7)25-22)17(15(2)3)23-26-20(8,9)21(10,11)27-23/h2,12-14H2,1,3-11H3/b17-16+
InChIKeyZZRFBBXHCGGINH-WUKNDPDISA-N
XLogP5.31
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.16
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

Agn-PC-009zql
CID 11482352
cis-4,5-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-octene
CID 15649673
4,4,5,5-Tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane
CID 71143057
2-[5,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102497694
(E)-1-Hexene-1,2-diboronic acid bis(pinacol) ester
CID 5708399
4,4,5,5-tetramethyl-2-[(E,7E)-7-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]undec-5-en-6-yl]-1,3,2-dioxaborolane
CID 10949792
2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11572878
2-[(2E,6E)-3,6-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11728853
2-[(E,3E)-2-butyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15492581
4,4,5,5-tetramethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3,2-dioxaborolane
CID 52952325
2-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59052617
4,4,5,5-tetramethyl-2-[(Z)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-en-2-yl]-1,3,2-dioxaborolane
CID 101716723

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane (CID 102361539) is 4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane is C=C(C)/C(B1OC(C)(C)C(C)(C)O1)=C(/CCCC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane?
The InChIKey is ZZRFBBXHCGGINH-WUKNDPDISA-N. The full InChI is InChI=1S/C21H38B2O4/c1-12-13-14-16(22-24-18(4,5)19(6,7)25-22)17(15(2)3)23-26-20(8,9)21(10,11)27-23/h2,12-14H2,1,3-11H3/b17-16+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane has a molecular weight of 376.16 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(3E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,3-dien-4-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 102361539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).