sodium 5-hydroxy-5-oxo-2-propylpentanoate

C8H13NaO4 — CID 159698974

IUPACsodium 5-hydroxy-5-oxo-2-propylpentanoate
SMILESCCCC(CCC(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C8H14O4.Na/c1-2-3-6(8(11)12)4-5-7(9)10;/h6H,2-5H2,1H3,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyMXJLAIYJMUMEOL-UHFFFAOYSA-M
MW196.18 g/mol
LogP-2.98
Rot. Bonds6

About sodium 5-hydroxy-5-oxo-2-propylpentanoate

sodium 5-hydroxy-5-oxo-2-propylpentanoate (PubChem CID 159698974) has the molecular formula C8H13NaO4 and a molecular weight of 196.18 g/mol. Its IUPAC name is sodium 5-hydroxy-5-oxo-2-propylpentanoate.

Molecular Properties

Compound Namesodium 5-hydroxy-5-oxo-2-propylpentanoate
PubChem CID159698974
Molecular FormulaC8H13NaO4
Molecular Weight196.18 g/mol
Exact Mass196.07
IUPAC Namesodium 5-hydroxy-5-oxo-2-propylpentanoate
SMILESCCCC(CCC(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C8H14O4.Na/c1-2-3-6(8(11)12)4-5-7(9)10;/h6H,2-5H2,1H3,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyMXJLAIYJMUMEOL-UHFFFAOYSA-M
XLogP-2.98
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-2.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 5-hydroxy-5-oxo-2-propylpentanoate?
The IUPAC name of sodium 5-hydroxy-5-oxo-2-propylpentanoate (CID 159698974) is sodium 5-hydroxy-5-oxo-2-propylpentanoate.
What is the SMILES notation for sodium 5-hydroxy-5-oxo-2-propylpentanoate?
The canonical SMILES for sodium 5-hydroxy-5-oxo-2-propylpentanoate is CCCC(CCC(=O)O)C(=O)[O-].[Na+].
What is the InChIKey of sodium 5-hydroxy-5-oxo-2-propylpentanoate?
The InChIKey is MXJLAIYJMUMEOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O4.Na/c1-2-3-6(8(11)12)4-5-7(9)10;/h6H,2-5H2,1H3,(H,9,10)(H,11,12);/q;+1/p-1.
What are the key properties of sodium 5-hydroxy-5-oxo-2-propylpentanoate?
sodium 5-hydroxy-5-oxo-2-propylpentanoate has a molecular weight of 196.18 g/mol, XLogP of -2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-hydroxy-5-oxo-2-propylpentanoate is sourced from PubChem (CID 159698974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).