CID 88907825

C12H13BO4 — CID 88907825

IUPAC—
SMILES[B]CC(=O)c1ccccc1OCC(=O)OCC
InChIInChI=1S/C12H13BO4/c1-2-16-12(15)8-17-11-6-4-3-5-9(11)10(14)7-13/h3-6H,2,7-8H2,1H3
InChIKeyIZBLFXIKWJDBSR-UHFFFAOYSA-N
MW232.04 g/mol
LogP1.40
Rot. Bonds6

About CID 88907825

CID 88907825 (PubChem CID 88907825) has the molecular formula C12H13BO4 and a molecular weight of 232.04 g/mol.

Molecular Properties

Compound NameCID 88907825
PubChem CID88907825
Molecular FormulaC12H13BO4
Molecular Weight232.04 g/mol
Exact Mass232.09
IUPAC Name—
SMILES[B]CC(=O)c1ccccc1OCC(=O)OCC
InChIInChI=1S/C12H13BO4/c1-2-16-12(15)8-17-11-6-4-3-5-9(11)10(14)7-13/h3-6H,2,7-8H2,1H3
InChIKeyIZBLFXIKWJDBSR-UHFFFAOYSA-N
XLogP1.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 88907825 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
ethyl 2-[2-(3-phenylpropanoyl)phenoxy]acetate
CID 14976661
ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate
CID 10447046
ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate
CID 90857354
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
CID 89246806
CID 89246806
2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid
CID 18471117
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
CID 78931582
propyl 2-(2-acetylphenoxy)acetate
CID 82312019
ethyl 2-[2-(1-aminopropyl)phenoxy]acetate
CID 60877898
ethyl 2-[2-(1-hydroxypropyl)phenoxy]acetate
CID 43503550
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyphenoxy)acetate
CID 23988615

Frequently Asked Questions

What is the IUPAC name of CID 88907825?
The IUPAC name of CID 88907825 (CID 88907825) is not available.
What is the SMILES notation for CID 88907825?
The canonical SMILES for CID 88907825 is [B]CC(=O)c1ccccc1OCC(=O)OCC.
What is the InChIKey of CID 88907825?
The InChIKey is IZBLFXIKWJDBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BO4/c1-2-16-12(15)8-17-11-6-4-3-5-9(11)10(14)7-13/h3-6H,2,7-8H2,1H3.
What are the key properties of CID 88907825?
CID 88907825 has a molecular weight of 232.04 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88907825 is sourced from PubChem (CID 88907825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).