Octadecylboronic acid

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CAS Number

4445-09-4

MDL Number

MFCD00045717

Purity

=95%

Smiles

CCCCCCCCCCCCCCCCCCB(O)O

Chemical Information

1-Stearylboronic acid

CAS Number	4445-09-4
PubChem CID	521161
IUPAC Name	octadecylboronic acid
Molecular Formula	C18H39BO2
Molecular Weight	298.3
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	17
Heavy Atom Count	21
Formal Charge	0
Complexity	186

SMILES

B(CCCCCCCCCCCCCCCCCC)(O)O

InChI

InChI=1S/C18H39BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h20-21H,2-18H2,1H3

InChIKey

HGDBMZFQJKWYNK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4445-09-4

CID: 521161

Formula: C18H39BO2

MW: 298.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	298.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	17
Exact Mass	298.3043106
Monoisotopic Mass	298.3043106
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	186
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
sc-263966A	Octadecylboronic acid
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