trisodium;3-O-formyl 1-O-methyl propanedioate;hydride

C5H9Na3O5 — CID 173454112

IUPACtrisodium;3-O-formyl 1-O-methyl propanedioate;hydride
SMILESCOC(=O)CC(=O)OC=O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H6O5.3Na.3H/c1-9-4(7)2-5(8)10-3-6;;;;;;/h3H,2H2,1H3;;;;;;/q;3*+1;3*-1
InChIKeyKQKHSGXPBJOAFL-UHFFFAOYSA-N
MW218.09 g/mol
LogP-9.40
Rot. Bonds3

About trisodium;3-O-formyl 1-O-methyl propanedioate;hydride

trisodium;3-O-formyl 1-O-methyl propanedioate;hydride (PubChem CID 173454112) has the molecular formula C5H9Na3O5 and a molecular weight of 218.09 g/mol. Its IUPAC name is trisodium;3-O-formyl 1-O-methyl propanedioate;hydride.

Molecular Properties

Compound Nametrisodium;3-O-formyl 1-O-methyl propanedioate;hydride
PubChem CID173454112
Molecular FormulaC5H9Na3O5
Molecular Weight218.09 g/mol
Exact Mass218.01
IUPAC Nametrisodium;3-O-formyl 1-O-methyl propanedioate;hydride
SMILESCOC(=O)CC(=O)OC=O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H6O5.3Na.3H/c1-9-4(7)2-5(8)10-3-6;;;;;;/h3H,2H2,1H3;;;;;;/q;3*+1;3*-1
InChIKeyKQKHSGXPBJOAFL-UHFFFAOYSA-N
XLogP-9.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 5-9.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 87726616
CID 87726616
sodium;diformyl 2-methoxybutanedioate;hydride
CID 174360377
sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate
CID 174802772
dimethyl propanedioate;methanesulfonic acid
CID 172769091
methyl 4-methyl-3-methylidenepent-4-enoate
CID 89146578
barium(2+);hydride;methyl 3-oxobutanoate
CID 173421403
diformyl pentanedioate
CID 57199083
calcium;sodium;formyl acetate;hydride
CID 173454549
methyl (4Z)-3-methylidenehepta-4,6-dienoate
CID 143290496
dipotassium;dimethyl 2-methylidenebutanedioate;hydride
CID 174338040
3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane
CID 161313715
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468

Frequently Asked Questions

What is the IUPAC name of trisodium;3-O-formyl 1-O-methyl propanedioate;hydride?
The IUPAC name of trisodium;3-O-formyl 1-O-methyl propanedioate;hydride (CID 173454112) is trisodium;3-O-formyl 1-O-methyl propanedioate;hydride.
What is the SMILES notation for trisodium;3-O-formyl 1-O-methyl propanedioate;hydride?
The canonical SMILES for trisodium;3-O-formyl 1-O-methyl propanedioate;hydride is COC(=O)CC(=O)OC=O.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-O-formyl 1-O-methyl propanedioate;hydride?
The InChIKey is KQKHSGXPBJOAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5.3Na.3H/c1-9-4(7)2-5(8)10-3-6;;;;;;/h3H,2H2,1H3;;;;;;/q;3*+1;3*-1.
What are the key properties of trisodium;3-O-formyl 1-O-methyl propanedioate;hydride?
trisodium;3-O-formyl 1-O-methyl propanedioate;hydride has a molecular weight of 218.09 g/mol, XLogP of -9.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-O-formyl 1-O-methyl propanedioate;hydride is sourced from PubChem (CID 173454112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).