CID 123427341

C9H13B3O6 — CID 123427341

IUPAC—
SMILESCOCCOc1ccc(B(O[B]O)O[B]O)cc1
InChIInChI=1S/C9H13B3O6/c1-15-6-7-16-9-4-2-8(3-5-9)12(17-10-13)18-11-14/h2-5,13-14H,6-7H2,1H3
InChIKeyYCROAQHZXIRNMF-UHFFFAOYSA-N
MW249.63 g/mol
LogP-1.51
Rot. Bonds9

About CID 123427341

CID 123427341 (PubChem CID 123427341) has the molecular formula C9H13B3O6 and a molecular weight of 249.63 g/mol.

Molecular Properties

Compound NameCID 123427341
PubChem CID123427341
Molecular FormulaC9H13B3O6
Molecular Weight249.63 g/mol
Exact Mass250.10
IUPAC Name—
SMILESCOCCOc1ccc(B(O[B]O)O[B]O)cc1
InChIInChI=1S/C9H13B3O6/c1-15-6-7-16-9-4-2-8(3-5-9)12(17-10-13)18-11-14/h2-5,13-14H,6-7H2,1H3
InChIKeyYCROAQHZXIRNMF-UHFFFAOYSA-N
XLogP-1.51
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.63
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]boronic acid
CID 101488478
1-(2-methoxyethoxy)-4-methylsulfanyloxybenzene
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1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene
CID 102529965
[4-(2-methoxyethoxy)phenyl]-methylidyneazanium
CID 177451533
trifluoro-[4-(2-methoxyethoxy)phenyl]boranuide
CID 63677654
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
2-amino-2-[4-(2-methoxyethoxy)phenyl]acetic acid
CID 77128718
methyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 110777023
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propanoic acid
CID 102149815
1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene
CID 71108634

Frequently Asked Questions

What is the IUPAC name of CID 123427341?
The IUPAC name of CID 123427341 (CID 123427341) is not available.
What is the SMILES notation for CID 123427341?
The canonical SMILES for CID 123427341 is COCCOc1ccc(B(O[B]O)O[B]O)cc1.
What is the InChIKey of CID 123427341?
The InChIKey is YCROAQHZXIRNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13B3O6/c1-15-6-7-16-9-4-2-8(3-5-9)12(17-10-13)18-11-14/h2-5,13-14H,6-7H2,1H3.
What are the key properties of CID 123427341?
CID 123427341 has a molecular weight of 249.63 g/mol, XLogP of -1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123427341 is sourced from PubChem (CID 123427341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).