sodium 6-carboxyperoxy-6-oxohexanoate

C7H9NaO7 — CID 139916602

IUPACsodium 6-carboxyperoxy-6-oxohexanoate
SMILESO=C([O-])CCCCC(=O)OOC(=O)O.[Na+]
InChIInChI=1S/C7H10O7.Na/c8-5(9)3-1-2-4-6(10)13-14-7(11)12;/h1-4H2,(H,8,9)(H,11,12);/q;+1/p-1
InChIKeyVVZJVSXIIFOALV-UHFFFAOYSA-M
MW228.13 g/mol
LogP-3.55
Rot. Bonds5

About sodium 6-carboxyperoxy-6-oxohexanoate

sodium 6-carboxyperoxy-6-oxohexanoate (PubChem CID 139916602) has the molecular formula C7H9NaO7 and a molecular weight of 228.13 g/mol. Its IUPAC name is sodium 6-carboxyperoxy-6-oxohexanoate.

Molecular Properties

Compound Namesodium 6-carboxyperoxy-6-oxohexanoate
PubChem CID139916602
Molecular FormulaC7H9NaO7
Molecular Weight228.13 g/mol
Exact Mass228.02
IUPAC Namesodium 6-carboxyperoxy-6-oxohexanoate
SMILESO=C([O-])CCCCC(=O)OOC(=O)O.[Na+]
InChIInChI=1S/C7H10O7.Na/c8-5(9)3-1-2-4-6(10)13-14-7(11)12;/h1-4H2,(H,8,9)(H,11,12);/q;+1/p-1
InChIKeyVVZJVSXIIFOALV-UHFFFAOYSA-M
XLogP-3.55
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 5-3.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze sodium 6-carboxyperoxy-6-oxohexanoate with MolForge

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

Launch Full Analysis

Related Compounds

6-carboxyperoxy-6-oxohexanoic acid
CID 139916603
disodium;undecanedioate
CID 15107599
disodium;butanedioic acid;hexanedioate
CID 163708561
cadmium(2+);hexanedioate
CID 19376883
tridecanedioate
CID 6994474
magnesium hexanedioate
CID 24074
strontium hexanedioate
CID 134687758
disodium bis(8-amino-8-oxooctanoate)
CID 158637800
hexanedioate;hexanedioic acid
CID 90469810
disodium;pentanedioate;hydrochloride
CID 175525255
calcium decanedioate
CID 11637296
dipotassium;octadecanedioate
CID 141466899

Frequently Asked Questions

What is the IUPAC name of sodium 6-carboxyperoxy-6-oxohexanoate?
The IUPAC name of sodium 6-carboxyperoxy-6-oxohexanoate (CID 139916602) is sodium 6-carboxyperoxy-6-oxohexanoate.
What is the SMILES notation for sodium 6-carboxyperoxy-6-oxohexanoate?
The canonical SMILES for sodium 6-carboxyperoxy-6-oxohexanoate is O=C([O-])CCCCC(=O)OOC(=O)O.[Na+].
What is the InChIKey of sodium 6-carboxyperoxy-6-oxohexanoate?
The InChIKey is VVZJVSXIIFOALV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O7.Na/c8-5(9)3-1-2-4-6(10)13-14-7(11)12;/h1-4H2,(H,8,9)(H,11,12);/q;+1/p-1.
What are the key properties of sodium 6-carboxyperoxy-6-oxohexanoate?
sodium 6-carboxyperoxy-6-oxohexanoate has a molecular weight of 228.13 g/mol, XLogP of -3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-carboxyperoxy-6-oxohexanoate is sourced from PubChem (CID 139916602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).