2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H25BO3 — CID 170903232

IUPAC2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)C/C(=C/B2OC(C)(C)C(C)(C)O2)CCO1
InChIInChI=1S/C14H25BO3/c1-12(2)9-11(7-8-16-12)10-15-17-13(3,4)14(5,6)18-15/h10H,7-9H2,1-6H3/b11-10+
InChIKeyIOAYOFJKJMNJCT-ZHACJKMWSA-N
MW252.16 g/mol
LogP3.13
Rot. Bonds1

About 2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 170903232) has the molecular formula C14H25BO3 and a molecular weight of 252.16 g/mol. Its IUPAC name is 2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID170903232
Molecular FormulaC14H25BO3
Molecular Weight252.16 g/mol
Exact Mass252.19
IUPAC Name2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)C/C(=C/B2OC(C)(C)C(C)(C)O2)CCO1
InChIInChI=1S/C14H25BO3/c1-12(2)9-11(7-8-16-12)10-15-17-13(3,4)14(5,6)18-15/h10H,7-9H2,1-6H3/b11-10+
InChIKeyIOAYOFJKJMNJCT-ZHACJKMWSA-N
XLogP3.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(spiro[2.5]octan-6-ylidenemethyl)-1,3,2-dioxaborolane
CID 155982298
4,4,5,5-tetramethyl-2-[(E)-spiro[3.4]oct-6-en-3-ylidenemethyl]-1,3,2-dioxaborolane
CID 170901375
tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclohexyl]oxy-dimethylsilane
CID 11260225
ethane;4,4,5,5-tetramethyl-2-(2-methylprop-1-enyl)-1,3,2-dioxaborolane
CID 153403088
4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane
CID 166487337
6-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 99779896
2-(2-cyclopentylideneethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135081938
2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one
CID 161357621
(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenol
CID 166102136
(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one
CID 11745556
2-(2-cyclododecylideneethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132522713
4,4,5,5-tetramethyl-2-[(Z)-2-methyldodec-1-enyl]-1,3,2-dioxaborolane
CID 100969381

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 170903232) is 2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)C/C(=C/B2OC(C)(C)C(C)(C)O2)CCO1.
What is the InChIKey of 2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IOAYOFJKJMNJCT-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H25BO3/c1-12(2)9-11(7-8-16-12)10-15-17-13(3,4)14(5,6)18-15/h10H,7-9H2,1-6H3/b11-10+.
What are the key properties of 2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 252.16 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2,2-dimethyloxan-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 170903232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).