sodium 2-propylperoxyacetate

C5H9NaO4 — CID 88670318

IUPACsodium 2-propylperoxyacetate
SMILESCCCOOCC(=O)[O-].[Na+]
InChIInChI=1S/C5H10O4.Na/c1-2-3-8-9-4-5(6)7;/h2-4H2,1H3,(H,6,7);/q;+1/p-1
InChIKeyMAPXOEBROYQADM-UHFFFAOYSA-M
MW156.11 g/mol
LogP-3.90
Rot. Bonds5

About sodium 2-propylperoxyacetate

sodium 2-propylperoxyacetate (PubChem CID 88670318) has the molecular formula C5H9NaO4 and a molecular weight of 156.11 g/mol. Its IUPAC name is sodium 2-propylperoxyacetate.

Molecular Properties

Compound Namesodium 2-propylperoxyacetate
PubChem CID88670318
Molecular FormulaC5H9NaO4
Molecular Weight156.11 g/mol
Exact Mass156.04
IUPAC Namesodium 2-propylperoxyacetate
SMILESCCCOOCC(=O)[O-].[Na+]
InChIInChI=1S/C5H10O4.Na/c1-2-3-8-9-4-5(6)7;/h2-4H2,1H3,(H,6,7);/q;+1/p-1
InChIKeyMAPXOEBROYQADM-UHFFFAOYSA-M
XLogP-3.90
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.11
LogP ≤ 5-3.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

sodium 2-(2-octadecoxyethoxy)acetate
CID 23688971
sodium 2-(2-hexadecoxyethoxy)acetate
CID 23688956
sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 101104500
trisodium;propanoate
CID 86625665
3-ethyl-1-propoxypent-3-en-2-one
CID 103447260
3-oxo-3-propoxypropanoate
CID 71358122
sodium 2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 165437635
magnesium propyl carbonate
CID 22154995
cadmium(2+);bis(2-ethoxyacetate)
CID 87930337
calcium propyl carbonate
CID 158672692
propyl ethaneperoxoate
CID 160583975
butane;3-oxo-3-propoxypropanoate
CID 22486022

Frequently Asked Questions

What is the IUPAC name of sodium 2-propylperoxyacetate?
The IUPAC name of sodium 2-propylperoxyacetate (CID 88670318) is sodium 2-propylperoxyacetate.
What is the SMILES notation for sodium 2-propylperoxyacetate?
The canonical SMILES for sodium 2-propylperoxyacetate is CCCOOCC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-propylperoxyacetate?
The InChIKey is MAPXOEBROYQADM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4.Na/c1-2-3-8-9-4-5(6)7;/h2-4H2,1H3,(H,6,7);/q;+1/p-1.
What are the key properties of sodium 2-propylperoxyacetate?
sodium 2-propylperoxyacetate has a molecular weight of 156.11 g/mol, XLogP of -3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-propylperoxyacetate is sourced from PubChem (CID 88670318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).