sodium 3,3,4,4,4-pentadeuteriobutanoate

C4H7NaO2 — CID 90470969

IUPACsodium 3,3,4,4,4-pentadeuteriobutanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])CC(=O)[O-].[Na+]
InChIInChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1/i1D3,2D2;
InChIKeyMFBOGIVSZKQAPD-LUIAAVAXSA-M
MW115.12 g/mol
LogP-3.46
Rot. Bonds3

About sodium 3,3,4,4,4-pentadeuteriobutanoate

sodium 3,3,4,4,4-pentadeuteriobutanoate (PubChem CID 90470969) has the molecular formula C4H7NaO2 and a molecular weight of 115.12 g/mol. Its IUPAC name is sodium 3,3,4,4,4-pentadeuteriobutanoate.

Molecular Properties

Compound Namesodium 3,3,4,4,4-pentadeuteriobutanoate
PubChem CID90470969
Molecular FormulaC4H7NaO2
Molecular Weight115.12 g/mol
Exact Mass115.07
IUPAC Namesodium 3,3,4,4,4-pentadeuteriobutanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])CC(=O)[O-].[Na+]
InChIInChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1/i1D3,2D2;
InChIKeyMFBOGIVSZKQAPD-LUIAAVAXSA-M
XLogP-3.46
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.12
LogP ≤ 5-3.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 172990096
sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate
CID 90472108
disodium;butanedioate;methanol
CID 160588999
disodium;butanoate;hydroxide
CID 173219323
sodium 2-deuteriopropanoate
CID 23666812
silver butanoate
CID 14944495
tetrapotassium;butanoate
CID 140982885
strontium butanoate
CID 19035288
butanoate;bis(rhodium(3+))
CID 173415846
disodium;butanedioate;ethanol
CID 86659235
butanoate;ytterbium(2+)
CID 88777454
disodium;acetic acid;butanedioate
CID 173373024

Frequently Asked Questions

What is the IUPAC name of sodium 3,3,4,4,4-pentadeuteriobutanoate?
The IUPAC name of sodium 3,3,4,4,4-pentadeuteriobutanoate (CID 90470969) is sodium 3,3,4,4,4-pentadeuteriobutanoate.
What is the SMILES notation for sodium 3,3,4,4,4-pentadeuteriobutanoate?
The canonical SMILES for sodium 3,3,4,4,4-pentadeuteriobutanoate is [2H]C([2H])([2H])C([2H])([2H])CC(=O)[O-].[Na+].
What is the InChIKey of sodium 3,3,4,4,4-pentadeuteriobutanoate?
The InChIKey is MFBOGIVSZKQAPD-LUIAAVAXSA-M. The full InChI is InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1/i1D3,2D2;.
What are the key properties of sodium 3,3,4,4,4-pentadeuteriobutanoate?
sodium 3,3,4,4,4-pentadeuteriobutanoate has a molecular weight of 115.12 g/mol, XLogP of -3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3,4,4,4-pentadeuteriobutanoate is sourced from PubChem (CID 90470969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).