trihexyl arsorite

C18H39AsO3 — CID 12022729

IUPACtrihexyl arsorite
SMILESCCCCCCO[As](OCCCCCC)OCCCCCC
InChIInChI=1S/C18H39AsO3/c1-4-7-10-13-16-20-19(21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3
InChIKeyYGVXZOMKGXGCIL-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.76
Rot. Bonds18

About trihexyl arsorite

trihexyl arsorite (PubChem CID 12022729) has the molecular formula C18H39AsO3 and a molecular weight of 378.43 g/mol. Its IUPAC name is trihexyl arsorite.

Molecular Properties

Compound Nametrihexyl arsorite
PubChem CID12022729
Molecular FormulaC18H39AsO3
Molecular Weight378.43 g/mol
Exact Mass378.21
IUPAC Nametrihexyl arsorite
SMILESCCCCCCO[As](OCCCCCC)OCCCCCC
InChIInChI=1S/C18H39AsO3/c1-4-7-10-13-16-20-19(21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3
InChIKeyYGVXZOMKGXGCIL-UHFFFAOYSA-N
XLogP5.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.76
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'}

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Frequently Asked Questions

What is the IUPAC name of trihexyl arsorite?
The IUPAC name of trihexyl arsorite (CID 12022729) is trihexyl arsorite.
What is the SMILES notation for trihexyl arsorite?
The canonical SMILES for trihexyl arsorite is CCCCCCO[As](OCCCCCC)OCCCCCC.
What is the InChIKey of trihexyl arsorite?
The InChIKey is YGVXZOMKGXGCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39AsO3/c1-4-7-10-13-16-20-19(21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3.
What are the key properties of trihexyl arsorite?
trihexyl arsorite has a molecular weight of 378.43 g/mol, XLogP of 5.76, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl arsorite is sourced from PubChem (CID 12022729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).