sodium 4-hydroxy(1,2,3,4-13C4)butanoate

C4H7NaO3 — CID 139025091

IUPACsodium 4-hydroxy(1,2,3,4-13C4)butanoate
SMILESO=[13C]([O-])[13CH2][13CH2][13CH2]O.[Na+]
InChIInChI=1S/C4H8O3.Na/c5-3-1-2-4(6)7;/h5H,1-3H2,(H,6,7);/q;+1/p-1/i1+1,2+1,3+1,4+1;
InChIKeyXYGBKMMCQDZQOZ-UJNKEPEOSA-M
MW130.06 g/mol
LogP-4.49
Rot. Bonds3

About sodium 4-hydroxy(1,2,3,4-13C4)butanoate

sodium 4-hydroxy(1,2,3,4-13C4)butanoate (PubChem CID 139025091) has the molecular formula C4H7NaO3 and a molecular weight of 130.06 g/mol. Its IUPAC name is sodium 4-hydroxy(1,2,3,4-13C4)butanoate.

Molecular Properties

Compound Namesodium 4-hydroxy(1,2,3,4-13C4)butanoate
PubChem CID139025091
Molecular FormulaC4H7NaO3
Molecular Weight130.06 g/mol
Exact Mass130.04
IUPAC Namesodium 4-hydroxy(1,2,3,4-13C4)butanoate
SMILESO=[13C]([O-])[13CH2][13CH2][13CH2]O.[Na+]
InChIInChI=1S/C4H8O3.Na/c5-3-1-2-4(6)7;/h5H,1-3H2,(H,6,7);/q;+1/p-1/i1+1,2+1,3+1,4+1;
InChIKeyXYGBKMMCQDZQOZ-UJNKEPEOSA-M
XLogP-4.49
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.06
LogP ≤ 5-4.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 71768153
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strontium bis(6-hydroxyhexanoate)
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tetrakis(6-hydroxyhexanoate);titanium(4+)
CID 173190701
CID 173101164
CID 173101164
calcium;lithium;tris(18-hydroxyoctadecanoate)
CID 173343928
disodium;pentanedioate;hydrochloride
CID 175525255
disodium;undecanedioate
CID 15107599
sodium;dodecan-1-ol;octadecanoate
CID 174506535
tridecanedioate
CID 6994474
bis(antimony(3+));tris(pentanedioate)
CID 19376891
cadmium(2+);pentanedioate
CID 19376914

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy(1,2,3,4-13C4)butanoate?
The IUPAC name of sodium 4-hydroxy(1,2,3,4-13C4)butanoate (CID 139025091) is sodium 4-hydroxy(1,2,3,4-13C4)butanoate.
What is the SMILES notation for sodium 4-hydroxy(1,2,3,4-13C4)butanoate?
The canonical SMILES for sodium 4-hydroxy(1,2,3,4-13C4)butanoate is O=[13C]([O-])[13CH2][13CH2][13CH2]O.[Na+].
What is the InChIKey of sodium 4-hydroxy(1,2,3,4-13C4)butanoate?
The InChIKey is XYGBKMMCQDZQOZ-UJNKEPEOSA-M. The full InChI is InChI=1S/C4H8O3.Na/c5-3-1-2-4(6)7;/h5H,1-3H2,(H,6,7);/q;+1/p-1/i1+1,2+1,3+1,4+1;.
What are the key properties of sodium 4-hydroxy(1,2,3,4-13C4)butanoate?
sodium 4-hydroxy(1,2,3,4-13C4)butanoate has a molecular weight of 130.06 g/mol, XLogP of -4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy(1,2,3,4-13C4)butanoate is sourced from PubChem (CID 139025091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).