2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane

C16H20B2O4 — CID 89097531

IUPAC2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane
SMILESC=C1OB(c2ccc(B3OC(=C)C(C)(C)O3)cc2)OC1(C)C
InChIInChI=1S/C16H20B2O4/c1-11-15(3,4)21-17(19-11)13-7-9-14(10-8-13)18-20-12(2)16(5,6)22-18/h7-10H,1-2H2,3-6H3
InChIKeyZHWLMSKCMFGOBA-UHFFFAOYSA-N
MW297.96 g/mol
LogP1.76
Rot. Bonds2

About 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane

2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane (PubChem CID 89097531) has the molecular formula C16H20B2O4 and a molecular weight of 297.96 g/mol. Its IUPAC name is 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane
PubChem CID89097531
Molecular FormulaC16H20B2O4
Molecular Weight297.96 g/mol
Exact Mass298.15
IUPAC Name2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane
SMILESC=C1OB(c2ccc(B3OC(=C)C(C)(C)O3)cc2)OC1(C)C
InChIInChI=1S/C16H20B2O4/c1-11-15(3,4)21-17(19-11)13-7-9-14(10-8-13)18-20-12(2)16(5,6)22-18/h7-10H,1-2H2,3-6H3
InChIKeyZHWLMSKCMFGOBA-UHFFFAOYSA-N
XLogP1.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.96
LogP ≤ 51.76
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-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline
CID 88986134
2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88553179
2-(9,10-diphenylanthracen-2-yl)-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane
CID 88944004
phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 70356259
6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 89451321
2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone
CID 67952215
2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 89096602
2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-methylaniline
CID 66806019
5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-6-methylpyridin-2-amine
CID 89018622
5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(2-pyrrolidin-1-ylethoxy)pyridine
CID 89169123
methyl 3-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]propanoate
CID 89298556
1-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-methoxyphenyl]-4-methylimidazole
CID 67814360

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane (CID 89097531) is 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane is C=C1OB(c2ccc(B3OC(=C)C(C)(C)O3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane?
The InChIKey is ZHWLMSKCMFGOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20B2O4/c1-11-15(3,4)21-17(19-11)13-7-9-14(10-8-13)18-20-12(2)16(5,6)22-18/h7-10H,1-2H2,3-6H3.
What are the key properties of 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane?
2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane has a molecular weight of 297.96 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane is sourced from PubChem (CID 89097531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).