(4-cyano-4-methylhexyl)boronic acid

C8H16BNO2 — CID 154170374

IUPAC(4-cyano-4-methylhexyl)boronic acid
SMILESCCC(C)(C#N)CCCB(O)O
InChIInChI=1S/C8H16BNO2/c1-3-8(2,7-10)5-4-6-9(11)12/h11-12H,3-6H2,1-2H3
InChIKeyMIQIVHLESGXCKU-UHFFFAOYSA-N
MW169.03 g/mol
LogP1.18
Rot. Bonds5

About (4-cyano-4-methylhexyl)boronic acid

(4-cyano-4-methylhexyl)boronic acid (PubChem CID 154170374) has the molecular formula C8H16BNO2 and a molecular weight of 169.03 g/mol. Its IUPAC name is (4-cyano-4-methylhexyl)boronic acid.

Molecular Properties

Compound Name(4-cyano-4-methylhexyl)boronic acid
PubChem CID154170374
Molecular FormulaC8H16BNO2
Molecular Weight169.03 g/mol
Exact Mass169.13
IUPAC Name(4-cyano-4-methylhexyl)boronic acid
SMILESCCC(C)(C#N)CCCB(O)O
InChIInChI=1S/C8H16BNO2/c1-3-8(2,7-10)5-4-6-9(11)12/h11-12H,3-6H2,1-2H3
InChIKeyMIQIVHLESGXCKU-UHFFFAOYSA-N
XLogP1.18
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.03
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-methylhexanenitrile
CID 57197936
boric acid;2-hexyl-2-methyloctanenitrile
CID 175281254
ethane;2-ethyl-2-methylbutanenitrile
CID 162762947
2-ethyl-2,5-dimethylhex-5-enenitrile
CID 130513627
(4-cyano-4-cyclohexylpentyl)boronic acid
CID 154199771
2-ethyl-2-methylpent-4-ynenitrile
CID 130513645
(3-cyano-3-triethylsilylpentyl)boronic acid
CID 154162125
2-hydroxy-2-methylhexanenitrile
CID 10942429
(3-cyano-3-phenylbutyl)boronic acid
CID 154150326
tetradecylboronic acid
CID 3528229
CID 158911763
CID 158911763
1,3-dimethyloctane-1,3,7-tricarbonitrile
CID 122418902

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-methylhexyl)boronic acid?
The IUPAC name of (4-cyano-4-methylhexyl)boronic acid (CID 154170374) is (4-cyano-4-methylhexyl)boronic acid.
What is the SMILES notation for (4-cyano-4-methylhexyl)boronic acid?
The canonical SMILES for (4-cyano-4-methylhexyl)boronic acid is CCC(C)(C#N)CCCB(O)O.
What is the InChIKey of (4-cyano-4-methylhexyl)boronic acid?
The InChIKey is MIQIVHLESGXCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BNO2/c1-3-8(2,7-10)5-4-6-9(11)12/h11-12H,3-6H2,1-2H3.
What are the key properties of (4-cyano-4-methylhexyl)boronic acid?
(4-cyano-4-methylhexyl)boronic acid has a molecular weight of 169.03 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-methylhexyl)boronic acid is sourced from PubChem (CID 154170374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).