sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride

C14H23NaO8 — CID 174761815

IUPACsodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
SMILESCCC(CC)(CC)C(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C14H22O8.Na.H/c1-4-13(5-2,6-3)12(20)22-10(17)8-14(21,11(18)19)7-9(15)16;;/h21H,4-8H2,1-3H3,(H,15,16)(H,18,19);;/q;+1;-1
InChIKeyGVTOVJSRBDEXMT-UHFFFAOYSA-N
MW342.32 g/mol
LogP-1.93
Rot. Bonds9

About sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride

sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride (PubChem CID 174761815) has the molecular formula C14H23NaO8 and a molecular weight of 342.32 g/mol. Its IUPAC name is sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride.

Molecular Properties

Compound Namesodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
PubChem CID174761815
Molecular FormulaC14H23NaO8
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Namesodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
SMILESCCC(CC)(CC)C(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C14H22O8.Na.H/c1-4-13(5-2,6-3)12(20)22-10(17)8-14(21,11(18)19)7-9(15)16;;/h21H,4-8H2,1-3H3,(H,15,16)(H,18,19);;/q;+1;-1
InChIKeyGVTOVJSRBDEXMT-UHFFFAOYSA-N
XLogP-1.93
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 5-1.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium;2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;gold;hydride
CID 174888423
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
magnesium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 173155147
sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 174833504
pentasodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175539982
2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87570353
disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid
CID 173287176
2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid
CID 162079529
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
CID 173006501
trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 173025138
CID 173238603
CID 173238603
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;iron
CID 173003621

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?
The IUPAC name of sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride (CID 174761815) is sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride.
What is the SMILES notation for sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?
The canonical SMILES for sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride is CCC(CC)(CC)C(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?
The InChIKey is GVTOVJSRBDEXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8.Na.H/c1-4-13(5-2,6-3)12(20)22-10(17)8-14(21,11(18)19)7-9(15)16;;/h21H,4-8H2,1-3H3,(H,15,16)(H,18,19);;/q;+1;-1.
What are the key properties of sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?
sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride has a molecular weight of 342.32 g/mol, XLogP of -1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride is sourced from PubChem (CID 174761815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).