poly(acrylic acid) partial sodium salt

C21H28NaO10 — CID 156594549

IUPAC—
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.[Na]
InChIInChI=1S/C15H20O6.2C3H4O2.Na/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;2*1-2-3(4)5;/h5-7H,1-3,8-11H2,4H3;2*2H,1H2,(H,4,5);
InChIKeyIGXOQBDSESNDFR-UHFFFAOYSA-N
MW463.44 g/mol
LogP1.70
Rot. Bonds12

About poly(acrylic acid) partial sodium salt

poly(acrylic acid) partial sodium salt (PubChem CID 156594549) has the molecular formula C21H28NaO10 and a molecular weight of 463.44 g/mol.

Molecular Properties

Compound Namepoly(acrylic acid) partial sodium salt
PubChem CID156594549
Molecular FormulaC21H28NaO10
Molecular Weight463.44 g/mol
Exact Mass463.16
IUPAC Name—
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.[Na]
InChIInChI=1S/C15H20O6.2C3H4O2.Na/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;2*1-2-3(4)5;/h5-7H,1-3,8-11H2,4H3;2*2H,1H2,(H,4,5);
InChIKeyIGXOQBDSESNDFR-UHFFFAOYSA-N
XLogP1.70
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of poly(acrylic acid) partial sodium salt?
The IUPAC name of poly(acrylic acid) partial sodium salt (CID 156594549) is not available.
What is the SMILES notation for poly(acrylic acid) partial sodium salt?
The canonical SMILES for poly(acrylic acid) partial sodium salt is C=CC(=O)O.C=CC(=O)O.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.[Na].
What is the InChIKey of poly(acrylic acid) partial sodium salt?
The InChIKey is IGXOQBDSESNDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6.2C3H4O2.Na/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;2*1-2-3(4)5;/h5-7H,1-3,8-11H2,4H3;2*2H,1H2,(H,4,5);.
What are the key properties of poly(acrylic acid) partial sodium salt?
poly(acrylic acid) partial sodium salt has a molecular weight of 463.44 g/mol, XLogP of 1.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for poly(acrylic acid) partial sodium salt is sourced from PubChem (CID 156594549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).