CID 20657779

C4H9BO3 — CID 20657779

IUPAC—
SMILES[B]C(OC)(OC)OC
InChIInChI=1S/C4H9BO3/c1-6-4(5,7-2)8-3/h1-3H3
InChIKeyREOIFRSBBPDNID-UHFFFAOYSA-N
MW115.92 g/mol
LogP-0.29
Rot. Bonds3

About CID 20657779

CID 20657779 (PubChem CID 20657779) has the molecular formula C4H9BO3 and a molecular weight of 115.92 g/mol.

Molecular Properties

Compound NameCID 20657779
PubChem CID20657779
Molecular FormulaC4H9BO3
Molecular Weight115.92 g/mol
Exact Mass116.06
IUPAC Name—
SMILES[B]C(OC)(OC)OC
InChIInChI=1S/C4H9BO3/c1-6-4(5,7-2)8-3/h1-3H3
InChIKeyREOIFRSBBPDNID-UHFFFAOYSA-N
XLogP-0.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.92
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 20657779 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

zinc bis(tetramethoxyboranuide)
CID 21447468
2-methoxy-2-methylpropane;hydrate
CID 23212559
hydron;2-methoxy-2-methylpropane
CID 174107716
CID 57115725
CID 57115725
methoxysilicon(3+)
CID 159183259
CID 142215030
CID 142215030
2,3-difluoro-2,3-dimethoxybutane
CID 174333179
trimethoxymethanol
CID 22386239
1,1,1-trimethoxyethane;hydrochloride
CID 162313346
2,2-dimethoxypropane;methane
CID 162063722
hydrazine;2-methoxy-2-methylpropane
CID 158568740
CID 123513232
CID 123513232

Frequently Asked Questions

What is the IUPAC name of CID 20657779?
The IUPAC name of CID 20657779 (CID 20657779) is not available.
What is the SMILES notation for CID 20657779?
The canonical SMILES for CID 20657779 is [B]C(OC)(OC)OC.
What is the InChIKey of CID 20657779?
The InChIKey is REOIFRSBBPDNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BO3/c1-6-4(5,7-2)8-3/h1-3H3.
What are the key properties of CID 20657779?
CID 20657779 has a molecular weight of 115.92 g/mol, XLogP of -0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20657779 is sourced from PubChem (CID 20657779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).