boric acid;2-hexyl-2-methyloctanenitrile

C15H32BNO3 — CID 175281254

IUPACboric acid;2-hexyl-2-methyloctanenitrile
SMILESCCCCCCC(C)(C#N)CCCCCC.OB(O)O
InChIInChI=1S/C15H29N.BH3O3/c1-4-6-8-10-12-15(3,14-16)13-11-9-7-5-2;2-1(3)4/h4-13H2,1-3H3;2-4H
InChIKeyPTLHUEASRXMFST-UHFFFAOYSA-N
MW285.24 g/mol
LogP3.41
Rot. Bonds10

About boric acid;2-hexyl-2-methyloctanenitrile

boric acid;2-hexyl-2-methyloctanenitrile (PubChem CID 175281254) has the molecular formula C15H32BNO3 and a molecular weight of 285.24 g/mol. Its IUPAC name is boric acid;2-hexyl-2-methyloctanenitrile.

Molecular Properties

Compound Nameboric acid;2-hexyl-2-methyloctanenitrile
PubChem CID175281254
Molecular FormulaC15H32BNO3
Molecular Weight285.24 g/mol
Exact Mass285.25
IUPAC Nameboric acid;2-hexyl-2-methyloctanenitrile
SMILESCCCCCCC(C)(C#N)CCCCCC.OB(O)O
InChIInChI=1S/C15H29N.BH3O3/c1-4-6-8-10-12-15(3,14-16)13-11-9-7-5-2;2-1(3)4/h4-13H2,1-3H3;2-4H
InChIKeyPTLHUEASRXMFST-UHFFFAOYSA-N
XLogP3.41
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-2-methylhexanenitrile
CID 57197936
(4-cyano-4-methylhexyl)boronic acid
CID 154170374
2-hydroxy-2-methylhexanenitrile
CID 10942429
(10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol
CID 92854568
3-hydroxy-2,2,3-trimethyloctanenitrile
CID 80560062
2-acetyl-2-methyldecanenitrile
CID 65395667
2-cyano-2-methyldecanoic acid
CID 22420429
dodecane-5,5,6,6-tetracarbonitrile
CID 88846112
diethyl 2-(2-cyano-2-methyloctyl)butanedioate
CID 174906141
methyl 2-cyano-2-methyldecanoate
CID 18931635
2-methyldodecan-2-ol
CID 547702
13-methylheptacosan-13-ol
CID 87343529

Frequently Asked Questions

What is the IUPAC name of boric acid;2-hexyl-2-methyloctanenitrile?
The IUPAC name of boric acid;2-hexyl-2-methyloctanenitrile (CID 175281254) is boric acid;2-hexyl-2-methyloctanenitrile.
What is the SMILES notation for boric acid;2-hexyl-2-methyloctanenitrile?
The canonical SMILES for boric acid;2-hexyl-2-methyloctanenitrile is CCCCCCC(C)(C#N)CCCCCC.OB(O)O.
What is the InChIKey of boric acid;2-hexyl-2-methyloctanenitrile?
The InChIKey is PTLHUEASRXMFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N.BH3O3/c1-4-6-8-10-12-15(3,14-16)13-11-9-7-5-2;2-1(3)4/h4-13H2,1-3H3;2-4H.
What are the key properties of boric acid;2-hexyl-2-methyloctanenitrile?
boric acid;2-hexyl-2-methyloctanenitrile has a molecular weight of 285.24 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;2-hexyl-2-methyloctanenitrile is sourced from PubChem (CID 175281254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).