1-phenylmethoxypentoxyboronic acid

C12H19BO4 — CID 68977876

IUPAC1-phenylmethoxypentoxyboronic acid
SMILESCCCCC(OCc1ccccc1)OB(O)O
InChIInChI=1S/C12H19BO4/c1-2-3-9-12(17-13(14)15)16-10-11-7-5-4-6-8-11/h4-8,12,14-15H,2-3,9-10H2,1H3
InChIKeyODVYTMOWUFCPKK-UHFFFAOYSA-N
MW238.09 g/mol
LogP1.71
Rot. Bonds8

About 1-phenylmethoxypentoxyboronic acid

1-phenylmethoxypentoxyboronic acid (PubChem CID 68977876) has the molecular formula C12H19BO4 and a molecular weight of 238.09 g/mol. Its IUPAC name is 1-phenylmethoxypentoxyboronic acid.

Molecular Properties

Compound Name1-phenylmethoxypentoxyboronic acid
PubChem CID68977876
Molecular FormulaC12H19BO4
Molecular Weight238.09 g/mol
Exact Mass238.14
IUPAC Name1-phenylmethoxypentoxyboronic acid
SMILESCCCCC(OCc1ccccc1)OB(O)O
InChIInChI=1S/C12H19BO4/c1-2-3-9-12(17-13(14)15)16-10-11-7-5-4-6-8-11/h4-8,12,14-15H,2-3,9-10H2,1H3
InChIKeyODVYTMOWUFCPKK-UHFFFAOYSA-N
XLogP1.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenylmethoxydecan-1-ol
CID 152749890
1-phenyltridecan-2-yloxyboronic acid
CID 67602168
(2-phenyl-1-phenylmethoxyethyl) nonanoate
CID 68626794
[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene
CID 11055780
1-benzylperoxyhexylperoxymethylbenzene
CID 141091564
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
2-ethoxy-2-phenylmethoxyethanol
CID 57263714
benzyl 2-butylhexanoate
CID 175287311
(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid
CID 69261868
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
4-phenylmethoxynonadecan-1-ol
CID 15735676
oct-1-yn-4-yloxymethylbenzene
CID 154226048

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxypentoxyboronic acid?
The IUPAC name of 1-phenylmethoxypentoxyboronic acid (CID 68977876) is 1-phenylmethoxypentoxyboronic acid.
What is the SMILES notation for 1-phenylmethoxypentoxyboronic acid?
The canonical SMILES for 1-phenylmethoxypentoxyboronic acid is CCCCC(OCc1ccccc1)OB(O)O.
What is the InChIKey of 1-phenylmethoxypentoxyboronic acid?
The InChIKey is ODVYTMOWUFCPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO4/c1-2-3-9-12(17-13(14)15)16-10-11-7-5-4-6-8-11/h4-8,12,14-15H,2-3,9-10H2,1H3.
What are the key properties of 1-phenylmethoxypentoxyboronic acid?
1-phenylmethoxypentoxyboronic acid has a molecular weight of 238.09 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxypentoxyboronic acid is sourced from PubChem (CID 68977876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).