3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid

C12H21AsO9 — CID 139727059

IUPAC3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid
SMILESCC(CO[As](OCC(C)C(=O)O)OCC(C)C(=O)O)C(=O)O
InChIInChI=1S/C12H21AsO9/c1-7(10(14)15)4-20-13(21-5-8(2)11(16)17)22-6-9(3)12(18)19/h7-9H,4-6H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyNODLPEUEJMHKDB-UHFFFAOYSA-N
MW384.21 g/mol
LogP0.18
Rot. Bonds12

About 3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid

3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid (PubChem CID 139727059) has the molecular formula C12H21AsO9 and a molecular weight of 384.21 g/mol. Its IUPAC name is 3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid
PubChem CID139727059
Molecular FormulaC12H21AsO9
Molecular Weight384.21 g/mol
Exact Mass384.04
IUPAC Name3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid
SMILESCC(CO[As](OCC(C)C(=O)O)OCC(C)C(=O)O)C(=O)O
InChIInChI=1S/C12H21AsO9/c1-7(10(14)15)4-20-13(21-5-8(2)11(16)17)22-6-9(3)12(18)19/h7-9H,4-6H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyNODLPEUEJMHKDB-UHFFFAOYSA-N
XLogP0.18
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.21
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid?
The IUPAC name of 3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid (CID 139727059) is 3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid.
What is the SMILES notation for 3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid?
The canonical SMILES for 3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid is CC(CO[As](OCC(C)C(=O)O)OCC(C)C(=O)O)C(=O)O.
What is the InChIKey of 3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid?
The InChIKey is NODLPEUEJMHKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21AsO9/c1-7(10(14)15)4-20-13(21-5-8(2)11(16)17)22-6-9(3)12(18)19/h7-9H,4-6H2,1-3H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid?
3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid has a molecular weight of 384.21 g/mol, XLogP of 0.18, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-carboxypropoxy)arsanyloxy]-2-methylpropanoic acid is sourced from PubChem (CID 139727059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).