sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride

C10H19NaO4 — CID 174966699

IUPACsodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride
SMILESCC(C)C(C)COC(=O)CCC(=O)O.[H-].[Na+]
InChIInChI=1S/C10H18O4.Na.H/c1-7(2)8(3)6-14-10(13)5-4-9(11)12;;/h7-8H,4-6H2,1-3H3,(H,11,12);;/q;+1;-1
InChIKeyRVICATRBANNYLV-UHFFFAOYSA-N
MW226.25 g/mol
LogP-1.20
Rot. Bonds6

About sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride

sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride (PubChem CID 174966699) has the molecular formula C10H19NaO4 and a molecular weight of 226.25 g/mol. Its IUPAC name is sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride.

Molecular Properties

Compound Namesodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride
PubChem CID174966699
Molecular FormulaC10H19NaO4
Molecular Weight226.25 g/mol
Exact Mass226.12
IUPAC Namesodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride
SMILESCC(C)C(C)COC(=O)CCC(=O)O.[H-].[Na+]
InChIInChI=1S/C10H18O4.Na.H/c1-7(2)8(3)6-14-10(13)5-4-9(11)12;;/h7-8H,4-6H2,1-3H3,(H,11,12);;/q;+1;-1
InChIKeyRVICATRBANNYLV-UHFFFAOYSA-N
XLogP-1.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
4-(2-hydroxypentoxy)-4-oxobutanoic acid
CID 89428794
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
5-(2-hydroxypropoxy)-5-oxopentanoic acid
CID 88687077
disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride
CID 174571865
4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid
CID 130381458
4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid
CID 57044388
4-(2-hexyldecoxy)-4-oxobutanoic acid
CID 18612386
4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid
CID 101278566
4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid
CID 101278555

Frequently Asked Questions

What is the IUPAC name of sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride?
The IUPAC name of sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride (CID 174966699) is sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride.
What is the SMILES notation for sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride?
The canonical SMILES for sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride is CC(C)C(C)COC(=O)CCC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride?
The InChIKey is RVICATRBANNYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.Na.H/c1-7(2)8(3)6-14-10(13)5-4-9(11)12;;/h7-8H,4-6H2,1-3H3,(H,11,12);;/q;+1;-1.
What are the key properties of sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride?
sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride has a molecular weight of 226.25 g/mol, XLogP of -1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride is sourced from PubChem (CID 174966699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).