sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride

C18H31NaO8 — CID 174833504

IUPACsodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
SMILESCCCCCCCCCCCC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C18H30O8.Na.H/c1-2-3-4-5-6-7-8-9-10-11-15(21)26-16(22)13-18(25,17(23)24)12-14(19)20;;/h25H,2-13H2,1H3,(H,19,20)(H,23,24);;/q;+1;-1
InChIKeyBSGGXYVEDCIGOO-UHFFFAOYSA-N
MW398.43 g/mol
LogP-0.23
Rot. Bonds15

About sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride

sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride (PubChem CID 174833504) has the molecular formula C18H31NaO8 and a molecular weight of 398.43 g/mol. Its IUPAC name is sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride.

Molecular Properties

Compound Namesodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
PubChem CID174833504
Molecular FormulaC18H31NaO8
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Namesodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
SMILESCCCCCCCCCCCC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C18H30O8.Na.H/c1-2-3-4-5-6-7-8-9-10-11-15(21)26-16(22)13-18(25,17(23)24)12-14(19)20;;/h25H,2-13H2,1H3,(H,19,20)(H,23,24);;/q;+1;-1
InChIKeyBSGGXYVEDCIGOO-UHFFFAOYSA-N
XLogP-0.23
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid
CID 121388050
2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174625031
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
sodium;hydride;octanoyl octadecanoate
CID 173299765
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid
CID 173247388
potassium;2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;gold;hydride
CID 174888423
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 58501610
sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 174761815

Frequently Asked Questions

What is the IUPAC name of sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride?
The IUPAC name of sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride (CID 174833504) is sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride.
What is the SMILES notation for sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride?
The canonical SMILES for sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride is CCCCCCCCCCCC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride?
The InChIKey is BSGGXYVEDCIGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8.Na.H/c1-2-3-4-5-6-7-8-9-10-11-15(21)26-16(22)13-18(25,17(23)24)12-14(19)20;;/h25H,2-13H2,1H3,(H,19,20)(H,23,24);;/q;+1;-1.
What are the key properties of sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride?
sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride has a molecular weight of 398.43 g/mol, XLogP of -0.23, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride is sourced from PubChem (CID 174833504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).