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

C26H44B2O4 — CID 134904110

IUPAC2-[(1E,3E)-1,4-dicyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(=C\C2CCCC2)/C(=C/C2CCCC2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C26H44B2O4/c1-23(2)24(3,4)30-27(29-23)21(17-19-13-9-10-14-19)22(18-20-15-11-12-16-20)28-31-25(5,6)26(7,8)32-28/h17-20H,9-16H2,1-8H3/b21-17-,22-18-
InChIKeyAJTMIGLNNICGPE-SVJWQLCWSA-N
MW442.26 g/mol
LogP6.48
Rot. Bonds5

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

2-[(1E,3E)-1,4-dicyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 134904110) has the molecular formula C26H44B2O4 and a molecular weight of 442.26 g/mol. Its IUPAC name is 2-[(1E,3E)-1,4-dicyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1E,3E)-1,4-dicyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID134904110
Molecular FormulaC26H44B2O4
Molecular Weight442.26 g/mol
Exact Mass442.34
IUPAC Name2-[(1E,3E)-1,4-dicyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(=C\C2CCCC2)/C(=C/C2CCCC2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C26H44B2O4/c1-23(2)24(3,4)30-27(29-23)21(17-19-13-9-10-14-19)22(18-20-15-11-12-16-20)28-31-25(5,6)26(7,8)32-28/h17-20H,9-16H2,1-8H3/b21-17-,22-18-
InChIKeyAJTMIGLNNICGPE-SVJWQLCWSA-N
XLogP6.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.26
LogP ≤ 56.48
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'}

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Related Compounds

2-[(1E,3E)-1,3-dicyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15247767
2-[(Z)-1-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101716724
2-[(E)-1-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134903893
2-[(E)-1-(cyclopenten-1-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154713061
2-[3,7-Dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154713157
rel-(1R,4S,5S,6R)-5,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-2-ene
CID 176155469
2-[1-Cyclopentylidene-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101193902
2-[3-Ethenyl-5-propan-2-ylidene-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101412129
2-[4-Ethenyl-3-propan-2-ylidene-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101412130
4,4,5,5-Tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-2-bicyclo[2.2.1]hept-5-enyl]-1,3,2-dioxaborolane(boston college patent product. not for resale. internal R&D only.)
CID 177700068

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-1,4-dicyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1E,3E)-1,4-dicyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 134904110) is 2-[(1E,3E)-1,4-dicyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1E,3E)-1,4-dicyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1E,3E)-1,4-dicyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(=C\C2CCCC2)/C(=C/C2CCCC2)B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 2-[(1E,3E)-1,4-dicyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is AJTMIGLNNICGPE-SVJWQLCWSA-N. The full InChI is InChI=1S/C26H44B2O4/c1-23(2)24(3,4)30-27(29-23)21(17-19-13-9-10-14-19)22(18-20-15-11-12-16-20)28-31-25(5,6)26(7,8)32-28/h17-20H,9-16H2,1-8H3/b21-17-,22-18-.
What are the key properties of 2-[(1E,3E)-1,4-dicyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1E,3E)-1,4-dicyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 442.26 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-1,4-dicyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 134904110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).