CID 88937368

C11H11BO4 — CID 88937368

IUPAC—
SMILES[B]c1ccc(OCC(=O)OCC)c(C=O)c1
InChIInChI=1S/C11H11BO4/c1-2-15-11(14)7-16-10-4-3-9(12)5-8(10)6-13/h3-6H,2,7H2,1H3
InChIKeyQLAHCKVQNVEYED-UHFFFAOYSA-N
MW218.02 g/mol
LogP0.23
Rot. Bonds5

About CID 88937368

CID 88937368 (PubChem CID 88937368) has the molecular formula C11H11BO4 and a molecular weight of 218.02 g/mol.

Molecular Properties

Compound NameCID 88937368
PubChem CID88937368
Molecular FormulaC11H11BO4
Molecular Weight218.02 g/mol
Exact Mass218.08
IUPAC Name—
SMILES[B]c1ccc(OCC(=O)OCC)c(C=O)c1
InChIInChI=1S/C11H11BO4/c1-2-15-11(14)7-16-10-4-3-9(12)5-8(10)6-13/h3-6H,2,7H2,1H3
InChIKeyQLAHCKVQNVEYED-UHFFFAOYSA-N
XLogP0.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.02
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate
CID 19603699
ethyl 2-(4-formyl-3-hydroxyphenoxy)acetate
CID 13400689
ethyl 2-(2-formyl-6-methylphenoxy)acetate
CID 57137176
ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate
CID 139661445
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate
CID 86184091
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603

Frequently Asked Questions

What is the IUPAC name of CID 88937368?
The IUPAC name of CID 88937368 (CID 88937368) is not available.
What is the SMILES notation for CID 88937368?
The canonical SMILES for CID 88937368 is [B]c1ccc(OCC(=O)OCC)c(C=O)c1.
What is the InChIKey of CID 88937368?
The InChIKey is QLAHCKVQNVEYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BO4/c1-2-15-11(14)7-16-10-4-3-9(12)5-8(10)6-13/h3-6H,2,7H2,1H3.
What are the key properties of CID 88937368?
CID 88937368 has a molecular weight of 218.02 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88937368 is sourced from PubChem (CID 88937368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).