[1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid

C12H17BNO7+ — CID 135019420

IUPAC[1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid
SMILESCOC(=O)COCCOC(=O)C[n+]1cccc(B(O)O)c1
InChIInChI=1S/C12H17BNO7/c1-19-12(16)9-20-5-6-21-11(15)8-14-4-2-3-10(7-14)13(17)18/h2-4,7,17-18H,5-6,8-9H2,1H3/q+1
InChIKeyXERIVFNIHHIKAL-UHFFFAOYSA-N
MW298.08 g/mol
LogP-2.61
Rot. Bonds8

About [1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid

[1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid (PubChem CID 135019420) has the molecular formula C12H17BNO7+ and a molecular weight of 298.08 g/mol. Its IUPAC name is [1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid.

Molecular Properties

Compound Name[1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid
PubChem CID135019420
Molecular FormulaC12H17BNO7+
Molecular Weight298.08 g/mol
Exact Mass298.11
IUPAC Name[1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid
SMILESCOC(=O)COCCOC(=O)C[n+]1cccc(B(O)O)c1
InChIInChI=1S/C12H17BNO7/c1-19-12(16)9-20-5-6-21-11(15)8-14-4-2-3-10(7-14)13(17)18/h2-4,7,17-18H,5-6,8-9H2,1H3/q+1
InChIKeyXERIVFNIHHIKAL-UHFFFAOYSA-N
XLogP-2.61
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.08
LogP ≤ 5-2.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid
CID 177101391
methyl 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]acetate
CID 71676237
methyl 2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 4170388
methyl 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91694163
[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid
CID 177282401
methyl 2-(4-methylpyridin-1-ium-1-yl)acetate
CID 3097456
1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide
CID 7529007
methyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate
CID 4038585
methyl 2-(2-chloroethoxy)acetate
CID 15337474
methyl 2-(2-butoxyethoxy)acetate
CID 21093221
methyl 2-(5-hydroxypentoxy)acetate
CID 71343712
3-hydroxypropyl 2-pyridin-1-ium-1-ylacetate
CID 58230624

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid?
The IUPAC name of [1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid (CID 135019420) is [1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid.
What is the SMILES notation for [1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid?
The canonical SMILES for [1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid is COC(=O)COCCOC(=O)C[n+]1cccc(B(O)O)c1.
What is the InChIKey of [1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid?
The InChIKey is XERIVFNIHHIKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BNO7/c1-19-12(16)9-20-5-6-21-11(15)8-14-4-2-3-10(7-14)13(17)18/h2-4,7,17-18H,5-6,8-9H2,1H3/q+1.
What are the key properties of [1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid?
[1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid has a molecular weight of 298.08 g/mol, XLogP of -2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid is sourced from PubChem (CID 135019420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).