disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate

C7H8Na2O7 — CID 24800401

IUPACdisodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate
SMILESCOC(=O)C(O)C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H10O7.2Na/c1-14-7(13)5(10)3(6(11)12)2-4(8)9;;/h3,5,10H,2H2,1H3,(H,8,9)(H,11,12);;/q;2*+1/p-2
InChIKeyYNPNJFDMEIDPKB-UHFFFAOYSA-L
MW250.11 g/mol
LogP-9.97
Rot. Bonds5

About disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate

disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate (PubChem CID 24800401) has the molecular formula C7H8Na2O7 and a molecular weight of 250.11 g/mol. Its IUPAC name is disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate.

Molecular Properties

Compound Namedisodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate
PubChem CID24800401
Molecular FormulaC7H8Na2O7
Molecular Weight250.11 g/mol
Exact Mass250.01
IUPAC Namedisodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate
SMILESCOC(=O)C(O)C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H10O7.2Na/c1-14-7(13)5(10)3(6(11)12)2-4(8)9;;/h3,5,10H,2H2,1H3,(H,8,9)(H,11,12);;/q;2*+1/p-2
InChIKeyYNPNJFDMEIDPKB-UHFFFAOYSA-L
XLogP-9.97
TPSA126.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 5-9.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate
CID 5459771
(3S)-3-methoxycarbonyl-4-methylpentanoate
CID 7021601
(3R)-3-methoxycarbonyl-4-methylpentanoate
CID 7021600
copper(1+);2,3-dihydroxy-4-methoxy-4-oxobutanoate
CID 175450123
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
cyclohexane-1,2-diamine;bis(1-hydroxypropane-1,2,3-tricarboxylate);tris(platinum(2+))
CID 161329805
dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
dimethyl (2S,3R)-2,3-dihydroxypentanedioate
CID 132966642
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
disodium bis(3-hydroxybutanoate)
CID 140970617
methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741
trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate
CID 59207283

Frequently Asked Questions

What is the IUPAC name of disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate?
The IUPAC name of disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate (CID 24800401) is disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate.
What is the SMILES notation for disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate?
The canonical SMILES for disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate is COC(=O)C(O)C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate?
The InChIKey is YNPNJFDMEIDPKB-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H10O7.2Na/c1-14-7(13)5(10)3(6(11)12)2-4(8)9;;/h3,5,10H,2H2,1H3,(H,8,9)(H,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate?
disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate has a molecular weight of 250.11 g/mol, XLogP of -9.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate is sourced from PubChem (CID 24800401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).