tributyl arsorite

C12H27AsO3 — CID 14420822

IUPACtributyl arsorite
SMILESCCCCO[As](OCCCC)OCCCC
InChIInChI=1S/C12H27AsO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
InChIKeyVZWKXKPJSQAGHC-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.42
Rot. Bonds12

About tributyl arsorite

tributyl arsorite (PubChem CID 14420822) has the molecular formula C12H27AsO3 and a molecular weight of 294.27 g/mol. Its IUPAC name is tributyl arsorite.

Molecular Properties

Compound Nametributyl arsorite
PubChem CID14420822
Molecular FormulaC12H27AsO3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Nametributyl arsorite
SMILESCCCCO[As](OCCCC)OCCCC
InChIInChI=1S/C12H27AsO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
InChIKeyVZWKXKPJSQAGHC-UHFFFAOYSA-N
XLogP3.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tributyl arsorite with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tributyl arsorite?
The IUPAC name of tributyl arsorite (CID 14420822) is tributyl arsorite.
What is the SMILES notation for tributyl arsorite?
The canonical SMILES for tributyl arsorite is CCCCO[As](OCCCC)OCCCC.
What is the InChIKey of tributyl arsorite?
The InChIKey is VZWKXKPJSQAGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27AsO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3.
What are the key properties of tributyl arsorite?
tributyl arsorite has a molecular weight of 294.27 g/mol, XLogP of 3.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl arsorite is sourced from PubChem (CID 14420822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).