CID 22960900

C11H11BO4 — CID 22960900

IUPAC—
SMILES[B]C1COC(COC(=O)c2ccccc2)O1
InChIInChI=1S/C11H11BO4/c12-9-6-14-10(16-9)7-15-11(13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChIKeyHZCGVWUVONCEBQ-UHFFFAOYSA-N
MW218.02 g/mol
LogP0.71
Rot. Bonds3

About CID 22960900

CID 22960900 (PubChem CID 22960900) has the molecular formula C11H11BO4 and a molecular weight of 218.02 g/mol.

Molecular Properties

Compound NameCID 22960900
PubChem CID22960900
Molecular FormulaC11H11BO4
Molecular Weight218.02 g/mol
Exact Mass218.08
IUPAC Name—
SMILES[B]C1COC(COC(=O)c2ccccc2)O1
InChIInChI=1S/C11H11BO4/c12-9-6-14-10(16-9)7-15-11(13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChIKeyHZCGVWUVONCEBQ-UHFFFAOYSA-N
XLogP0.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.02
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid
CID 67215314
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
(4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate
CID 91069954
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
(3-oxocyclobutyl)methyl benzoate
CID 15531476
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate
CID 15405120
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
2-(oxiran-2-ylmethoxy)ethyl benzoate
CID 13013250
[(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate
CID 163488154
[(2S)-4-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl benzoate
CID 10834008

Frequently Asked Questions

What is the IUPAC name of CID 22960900?
The IUPAC name of CID 22960900 (CID 22960900) is not available.
What is the SMILES notation for CID 22960900?
The canonical SMILES for CID 22960900 is [B]C1COC(COC(=O)c2ccccc2)O1.
What is the InChIKey of CID 22960900?
The InChIKey is HZCGVWUVONCEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BO4/c12-9-6-14-10(16-9)7-15-11(13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2.
What are the key properties of CID 22960900?
CID 22960900 has a molecular weight of 218.02 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22960900 is sourced from PubChem (CID 22960900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).