boric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate

C16H28BNO8 — CID 175367214

IUPACboric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate
SMILESCCOC(=O)C(C)n1cc(OC(C)(C)C(C)(C)O)ccc1=O.OB(O)O
InChIInChI=1S/C16H25NO5.BH3O3/c1-7-21-14(19)11(2)17-10-12(8-9-13(17)18)22-16(5,6)15(3,4)20;2-1(3)4/h8-11,20H,7H2,1-6H3;2-4H
InChIKeyAVKPHIBXACFZES-UHFFFAOYSA-N
MW373.21 g/mol
LogP-0.15
Rot. Bonds6

About boric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate

boric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate (PubChem CID 175367214) has the molecular formula C16H28BNO8 and a molecular weight of 373.21 g/mol. Its IUPAC name is boric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate.

Molecular Properties

Compound Nameboric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate
PubChem CID175367214
Molecular FormulaC16H28BNO8
Molecular Weight373.21 g/mol
Exact Mass373.19
IUPAC Nameboric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate
SMILESCCOC(=O)C(C)n1cc(OC(C)(C)C(C)(C)O)ccc1=O.OB(O)O
InChIInChI=1S/C16H25NO5.BH3O3/c1-7-21-14(19)11(2)17-10-12(8-9-13(17)18)22-16(5,6)15(3,4)20;2-1(3)4/h8-11,20H,7H2,1-6H3;2-4H
InChIKeyAVKPHIBXACFZES-UHFFFAOYSA-N
XLogP-0.15
TPSA138.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of boric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate?
The IUPAC name of boric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate (CID 175367214) is boric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate.
What is the SMILES notation for boric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate?
The canonical SMILES for boric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate is CCOC(=O)C(C)n1cc(OC(C)(C)C(C)(C)O)ccc1=O.OB(O)O.
What is the InChIKey of boric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate?
The InChIKey is AVKPHIBXACFZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5.BH3O3/c1-7-21-14(19)11(2)17-10-12(8-9-13(17)18)22-16(5,6)15(3,4)20;2-1(3)4/h8-11,20H,7H2,1-6H3;2-4H.
What are the key properties of boric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate?
boric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate has a molecular weight of 373.21 g/mol, XLogP of -0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;ethyl 2-[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-oxo-1-pyridinyl]propanoate is sourced from PubChem (CID 175367214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).