trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride

C6H11Na3O7 — CID 173363089

IUPACtrisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride
SMILESO=C(O)CCC(=O)OC(O)C(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.3Na.3H/c7-3(8)1-2-4(9)13-6(12)5(10)11;;;;;;/h6,12H,1-2H2,(H,7,8)(H,10,11);;;;;;/q;3*+1;3*-1
InChIKeyVRDSQHWLIIWXBB-UHFFFAOYSA-N
MW264.12 g/mol
LogP-9.85
Rot. Bonds5

About trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride

trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride (PubChem CID 173363089) has the molecular formula C6H11Na3O7 and a molecular weight of 264.12 g/mol. Its IUPAC name is trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride.

Molecular Properties

Compound Nametrisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride
PubChem CID173363089
Molecular FormulaC6H11Na3O7
Molecular Weight264.12 g/mol
Exact Mass264.02
IUPAC Nametrisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride
SMILESO=C(O)CCC(=O)OC(O)C(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.3Na.3H/c7-3(8)1-2-4(9)13-6(12)5(10)11;;;;;;/h6,12H,1-2H2,(H,7,8)(H,10,11);;;;;;/q;3*+1;3*-1
InChIKeyVRDSQHWLIIWXBB-UHFFFAOYSA-N
XLogP-9.85
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 5-9.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride
CID 174571865
4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid
CID 87640198
4-(1-chloroethoxy)-4-oxobutanoic acid
CID 89397010
sodium;butanedioic acid;hydride;trihydrate
CID 173259329
sodium;butanedioic acid;hydride;iron
CID 173304011
trisodium;butanedioic acid
CID 175698490
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
4-[1-[1-(3-carboxypropanoyloxy)prop-2-enoxy]prop-2-enoxy]-4-oxobutanoic acid
CID 87259055
sodium;hydride;(2R)-2-hydroxypentanedioic acid
CID 174887046
4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride
CID 174966699

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride?
The IUPAC name of trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride (CID 173363089) is trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride.
What is the SMILES notation for trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride?
The canonical SMILES for trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride is O=C(O)CCC(=O)OC(O)C(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride?
The InChIKey is VRDSQHWLIIWXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.3Na.3H/c7-3(8)1-2-4(9)13-6(12)5(10)11;;;;;;/h6,12H,1-2H2,(H,7,8)(H,10,11);;;;;;/q;3*+1;3*-1.
What are the key properties of trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride?
trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride has a molecular weight of 264.12 g/mol, XLogP of -9.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride is sourced from PubChem (CID 173363089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).