sodium 4-oxohexanoate

C6H9NaO3 — CID 23690884

IUPACsodium 4-oxohexanoate
SMILESCCC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C6H10O3.Na/c1-2-5(7)3-4-6(8)9;/h2-4H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyYNNGLBFLRZAWKV-UHFFFAOYSA-M
MW152.12 g/mol
LogP-3.50
Rot. Bonds4

About sodium 4-oxohexanoate

sodium 4-oxohexanoate (PubChem CID 23690884) has the molecular formula C6H9NaO3 and a molecular weight of 152.12 g/mol. Its IUPAC name is sodium 4-oxohexanoate.

Molecular Properties

Compound Namesodium 4-oxohexanoate
PubChem CID23690884
Molecular FormulaC6H9NaO3
Molecular Weight152.12 g/mol
Exact Mass152.04
IUPAC Namesodium 4-oxohexanoate
SMILESCCC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C6H10O3.Na/c1-2-5(7)3-4-6(8)9;/h2-4H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyYNNGLBFLRZAWKV-UHFFFAOYSA-M
XLogP-3.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.12
LogP ≤ 5-3.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sodium Levulinate
CID 23662139
Sodium hexanoate
CID 4087444
4-Oxohexanoic acid
CID 3799774
2-ketohexanoic acid sodium salt
CID 23669158
Methyl 4-oxohexanoate
CID 546293
2-Oxohexanoate
CID 6419709
alpha-Keto-gamma-ethiobutyrate
CID 129671258
Sodium hexanoate-1-13C
CID 155290738
CID 22390055
CID 22390055
Sodium 3-oxohexanoate
CID 23676530
Sodium 5-oxohexanoate
CID 57702219
2,3-Dideuterio-4-oxohexanoic acid
CID 58340754

Frequently Asked Questions

What is the IUPAC name of sodium 4-oxohexanoate?
The IUPAC name of sodium 4-oxohexanoate (CID 23690884) is sodium 4-oxohexanoate.
What is the SMILES notation for sodium 4-oxohexanoate?
The canonical SMILES for sodium 4-oxohexanoate is CCC(=O)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-oxohexanoate?
The InChIKey is YNNGLBFLRZAWKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3.Na/c1-2-5(7)3-4-6(8)9;/h2-4H2,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 4-oxohexanoate?
sodium 4-oxohexanoate has a molecular weight of 152.12 g/mol, XLogP of -3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-oxohexanoate is sourced from PubChem (CID 23690884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).