1-phenyltridecan-2-yloxyboronic acid

C19H33BO3 — CID 67602168

IUPAC1-phenyltridecan-2-yloxyboronic acid
SMILESCCCCCCCCCCCC(Cc1ccccc1)OB(O)O
InChIInChI=1S/C19H33BO3/c1-2-3-4-5-6-7-8-9-13-16-19(23-20(21)22)17-18-14-11-10-12-15-18/h10-12,14-15,19,21-22H,2-9,13,16-17H2,1H3
InChIKeyKNFDMDJOAGCRKS-UHFFFAOYSA-N
MW320.28 g/mol
LogP4.50
Rot. Bonds14

About 1-phenyltridecan-2-yloxyboronic acid

1-phenyltridecan-2-yloxyboronic acid (PubChem CID 67602168) has the molecular formula C19H33BO3 and a molecular weight of 320.28 g/mol. Its IUPAC name is 1-phenyltridecan-2-yloxyboronic acid.

Molecular Properties

Compound Name1-phenyltridecan-2-yloxyboronic acid
PubChem CID67602168
Molecular FormulaC19H33BO3
Molecular Weight320.28 g/mol
Exact Mass320.25
IUPAC Name1-phenyltridecan-2-yloxyboronic acid
SMILESCCCCCCCCCCCC(Cc1ccccc1)OB(O)O
InChIInChI=1S/C19H33BO3/c1-2-3-4-5-6-7-8-9-13-16-19(23-20(21)22)17-18-14-11-10-12-15-18/h10-12,14-15,19,21-22H,2-9,13,16-17H2,1H3
InChIKeyKNFDMDJOAGCRKS-UHFFFAOYSA-N
XLogP4.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 54.50
H-Bond Donors ≤ 52
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-methoxyoctylbenzene
CID 102054372
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
2-benzyltetradecylbenzene
CID 22920205
boric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine)
CID 173306733
ethane;2-methylheptylbenzene
CID 142204161
2-benzyloctadecan-1-ol
CID 67814123
dimethyl(1-phenylheptadecan-2-yl)borane
CID 174876505
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
2-bromotridecylbenzene
CID 65427778
7-octadecyl-1-phenylpentacosan-2-ol
CID 162497246

Frequently Asked Questions

What is the IUPAC name of 1-phenyltridecan-2-yloxyboronic acid?
The IUPAC name of 1-phenyltridecan-2-yloxyboronic acid (CID 67602168) is 1-phenyltridecan-2-yloxyboronic acid.
What is the SMILES notation for 1-phenyltridecan-2-yloxyboronic acid?
The canonical SMILES for 1-phenyltridecan-2-yloxyboronic acid is CCCCCCCCCCCC(Cc1ccccc1)OB(O)O.
What is the InChIKey of 1-phenyltridecan-2-yloxyboronic acid?
The InChIKey is KNFDMDJOAGCRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33BO3/c1-2-3-4-5-6-7-8-9-13-16-19(23-20(21)22)17-18-14-11-10-12-15-18/h10-12,14-15,19,21-22H,2-9,13,16-17H2,1H3.
What are the key properties of 1-phenyltridecan-2-yloxyboronic acid?
1-phenyltridecan-2-yloxyboronic acid has a molecular weight of 320.28 g/mol, XLogP of 4.50, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyltridecan-2-yloxyboronic acid is sourced from PubChem (CID 67602168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).