disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride

C12H16Na2O10 — CID 174571865

IUPACdisodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride
SMILESO=C(O)CCC(=O)OC(=O)CCC(=O)OC(=O)CCC(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C12H14O10.2Na.2H/c13-7(14)1-3-9(17)21-11(19)5-6-12(20)22-10(18)4-2-8(15)16;;;;/h1-6H2,(H,13,14)(H,15,16);;;;/q;2*+1;2*-1
InChIKeyBXUIVBGGTHERRF-UHFFFAOYSA-N
MW366.23 g/mol
LogP-6.13
Rot. Bonds9

About disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride

disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride (PubChem CID 174571865) has the molecular formula C12H16Na2O10 and a molecular weight of 366.23 g/mol. Its IUPAC name is disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride.

Molecular Properties

Compound Namedisodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride
PubChem CID174571865
Molecular FormulaC12H16Na2O10
Molecular Weight366.23 g/mol
Exact Mass366.05
IUPAC Namedisodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride
SMILESO=C(O)CCC(=O)OC(=O)CCC(=O)OC(=O)CCC(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C12H14O10.2Na.2H/c13-7(14)1-3-9(17)21-11(19)5-6-12(20)22-10(18)4-2-8(15)16;;;;/h1-6H2,(H,13,14)(H,15,16);;;;/q;2*+1;2*-1
InChIKeyBXUIVBGGTHERRF-UHFFFAOYSA-N
XLogP-6.13
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 5-6.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride 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

bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid
CID 174936379
4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid
CID 174788075
sodium;butanedioic acid;hydride;trihydrate
CID 173259329
sodium;butanedioic acid;hydride;iron
CID 173304011
trisodium;butanedioic acid
CID 175698490
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
CID 87893152
4-dodecanoyloxy-4-oxobutanoic acid
CID 18175857
4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
CID 87732233

Frequently Asked Questions

What is the IUPAC name of disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride?
The IUPAC name of disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride (CID 174571865) is disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride.
What is the SMILES notation for disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride?
The canonical SMILES for disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride is O=C(O)CCC(=O)OC(=O)CCC(=O)OC(=O)CCC(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride?
The InChIKey is BXUIVBGGTHERRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O10.2Na.2H/c13-7(14)1-3-9(17)21-11(19)5-6-12(20)22-10(18)4-2-8(15)16;;;;/h1-6H2,(H,13,14)(H,15,16);;;;/q;2*+1;2*-1.
What are the key properties of disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride?
disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride has a molecular weight of 366.23 g/mol, XLogP of -6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride is sourced from PubChem (CID 174571865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).