butyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid

C11H26B2O6 — CID 87917537

IUPACbutyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid
SMILESCCCCB(O)OOC(CCO)OB(O)CCCC
InChIInChI=1S/C11H26B2O6/c1-3-5-8-12(15)17-11(7-10-14)18-19-13(16)9-6-4-2/h11,14-16H,3-10H2,1-2H3
InChIKeyLJQREDLSGVJDSN-UHFFFAOYSA-N
MW275.95 g/mol
LogP1.22
Rot. Bonds13

About butyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid

butyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid (PubChem CID 87917537) has the molecular formula C11H26B2O6 and a molecular weight of 275.95 g/mol. Its IUPAC name is butyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid.

Molecular Properties

Compound Namebutyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid
PubChem CID87917537
Molecular FormulaC11H26B2O6
Molecular Weight275.95 g/mol
Exact Mass276.19
IUPAC Namebutyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid
SMILESCCCCB(O)OOC(CCO)OB(O)CCCC
InChIInChI=1S/C11H26B2O6/c1-3-5-8-12(15)17-11(7-10-14)18-19-13(16)9-6-4-2/h11,14-16H,3-10H2,1-2H3
InChIKeyLJQREDLSGVJDSN-UHFFFAOYSA-N
XLogP1.22
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.95
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

butyl(2,3-dimethylbutan-2-yloxy)borinic acid
CID 123856828
7-methyloctadecane-1,3,4-triol
CID 154366678
12-methoxyoctadecan-1-ol
CID 18347175
(3S)-4-hexadecoxy-3-methoxybutan-1-ol
CID 11393808
CID 131878919
CID 131878919
boric acid;tris(butan-1-ol)
CID 172752185
7-methylpentadecan-1-ol
CID 18427312
(3S)-3-methylnonacosan-1-ol
CID 10836783
6-methylhexadecan-1-ol
CID 22027437
aminooxy(pentyl)borinic acid
CID 88633345
10-methylhexadecan-1-ol
CID 10244159
(6S)-6-methyloctadecan-1-ol
CID 162994676

Frequently Asked Questions

What is the IUPAC name of butyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid?
The IUPAC name of butyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid (CID 87917537) is butyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid.
What is the SMILES notation for butyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid?
The canonical SMILES for butyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid is CCCCB(O)OOC(CCO)OB(O)CCCC.
What is the InChIKey of butyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid?
The InChIKey is LJQREDLSGVJDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26B2O6/c1-3-5-8-12(15)17-11(7-10-14)18-19-13(16)9-6-4-2/h11,14-16H,3-10H2,1-2H3.
What are the key properties of butyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid?
butyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid has a molecular weight of 275.95 g/mol, XLogP of 1.22, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[1-[butyl(hydroxy)boranyl]oxy-3-hydroxypropyl]peroxyborinic acid is sourced from PubChem (CID 87917537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).