2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

C14H21BO4 — CID 157382639

IUPAC2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESC.CC1(C)OB(c2ccc3c(c2)OCO3)OC1(C)C
InChIInChI=1S/C13H17BO4.CH4/c1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10;/h5-7H,8H2,1-4H3;1H4
InChIKeyBLBHPHZJVNDFJY-UHFFFAOYSA-N
MW264.13 g/mol
LogP2.35
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (PubChem CID 157382639) has the molecular formula C14H21BO4 and a molecular weight of 264.13 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
PubChem CID157382639
Molecular FormulaC14H21BO4
Molecular Weight264.13 g/mol
Exact Mass264.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESC.CC1(C)OB(c2ccc3c(c2)OCO3)OC1(C)C
InChIInChI=1S/C13H17BO4.CH4/c1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10;/h5-7H,8H2,1-4H3;1H4
InChIKeyBLBHPHZJVNDFJY-UHFFFAOYSA-N
XLogP2.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane
CID 71528395
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89451326
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729
2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 148593131
8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole
CID 144540920
2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645565
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670
4,4,5,5-tetramethyl-2-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58793126
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (CID 157382639) is 2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is C.CC1(C)OB(c2ccc3c(c2)OCO3)OC1(C)C.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The InChIKey is BLBHPHZJVNDFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BO4.CH4/c1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10;/h5-7H,8H2,1-4H3;1H4.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane has a molecular weight of 264.13 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is sourced from PubChem (CID 157382639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).