N-(6-hydroxy-5-methylhexyl)-methylboronamidic acid

C8H20BNO2 — CID 59798856

IUPACN-(6-hydroxy-5-methylhexyl)-methylboronamidic acid
SMILESCB(O)NCCCCC(C)CO
InChIInChI=1S/C8H20BNO2/c1-8(7-11)5-3-4-6-10-9(2)12/h8,10-12H,3-7H2,1-2H3
InChIKeyLXOSULAXSZGLLI-UHFFFAOYSA-N
MW173.06 g/mol
LogP0.49
Rot. Bonds7

About N-(6-hydroxy-5-methylhexyl)-methylboronamidic acid

N-(6-hydroxy-5-methylhexyl)-methylboronamidic acid (PubChem CID 59798856) has the molecular formula C8H20BNO2 and a molecular weight of 173.06 g/mol. Its IUPAC name is N-(6-hydroxy-5-methylhexyl)-methylboronamidic acid.

Molecular Properties

Compound NameN-(6-hydroxy-5-methylhexyl)-methylboronamidic acid
PubChem CID59798856
Molecular FormulaC8H20BNO2
Molecular Weight173.06 g/mol
Exact Mass173.16
IUPAC NameN-(6-hydroxy-5-methylhexyl)-methylboronamidic acid
SMILESCB(O)NCCCCC(C)CO
InChIInChI=1S/C8H20BNO2/c1-8(7-11)5-3-4-6-10-9(2)12/h8,10-12H,3-7H2,1-2H3
InChIKeyLXOSULAXSZGLLI-UHFFFAOYSA-N
XLogP0.49
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.06
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,7-dimethyloctane-1,8-diol
CID 11008425
2,6-dimethylheptane-1,7-diol
CID 12653721
(2R,6R)-2,6-dimethylheptane-1,7-diol
CID 10534981
methanesulfonic acid;2-methylheptan-1-ol
CID 175345727
N-(3-aminopropyl)-methylboronamidic acid
CID 58781361
2-methylhexadecan-1-ol
CID 17218
(2R)-2-methyloctadecan-1-ol
CID 122453872
2-methylhexan-1-ol
CID 159157237
butane-1,4-diol;2-methylbutane-1,4-diol
CID 158938905
(2S)-8-chloro-2-methyloctan-1-ol
CID 139766830
5-(butylamino)-2-methylpentan-1-ol
CID 106158336
tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate
CID 10868138

Frequently Asked Questions

What is the IUPAC name of N-(6-hydroxy-5-methylhexyl)-methylboronamidic acid?
The IUPAC name of N-(6-hydroxy-5-methylhexyl)-methylboronamidic acid (CID 59798856) is N-(6-hydroxy-5-methylhexyl)-methylboronamidic acid.
What is the SMILES notation for N-(6-hydroxy-5-methylhexyl)-methylboronamidic acid?
The canonical SMILES for N-(6-hydroxy-5-methylhexyl)-methylboronamidic acid is CB(O)NCCCCC(C)CO.
What is the InChIKey of N-(6-hydroxy-5-methylhexyl)-methylboronamidic acid?
The InChIKey is LXOSULAXSZGLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20BNO2/c1-8(7-11)5-3-4-6-10-9(2)12/h8,10-12H,3-7H2,1-2H3.
What are the key properties of N-(6-hydroxy-5-methylhexyl)-methylboronamidic acid?
N-(6-hydroxy-5-methylhexyl)-methylboronamidic acid has a molecular weight of 173.06 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxy-5-methylhexyl)-methylboronamidic acid is sourced from PubChem (CID 59798856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).