sodium 6,8-dihydroxyoctanoate

C8H15NaO4 — CID 23714776

IUPACsodium 6,8-dihydroxyoctanoate
SMILESO=C([O-])CCCCC(O)CCO.[Na+]
InChIInChI=1S/C8H16O4.Na/c9-6-5-7(10)3-1-2-4-8(11)12;/h7,9-10H,1-6H2,(H,11,12);/q;+1/p-1
InChIKeyHSFQOFKGAGOGOC-UHFFFAOYSA-M
MW198.19 g/mol
LogP-3.96
Rot. Bonds7

About sodium 6,8-dihydroxyoctanoate

sodium 6,8-dihydroxyoctanoate (PubChem CID 23714776) has the molecular formula C8H15NaO4 and a molecular weight of 198.19 g/mol. Its IUPAC name is sodium 6,8-dihydroxyoctanoate.

Molecular Properties

Compound Namesodium 6,8-dihydroxyoctanoate
PubChem CID23714776
Molecular FormulaC8H15NaO4
Molecular Weight198.19 g/mol
Exact Mass198.09
IUPAC Namesodium 6,8-dihydroxyoctanoate
SMILESO=C([O-])CCCCC(O)CCO.[Na+]
InChIInChI=1S/C8H16O4.Na/c9-6-5-7(10)3-1-2-4-8(11)12;/h7,9-10H,1-6H2,(H,11,12);/q;+1/p-1
InChIKeyHSFQOFKGAGOGOC-UHFFFAOYSA-M
XLogP-3.96
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 5-3.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

aluminum 12-hydroxyoctadecanoate
CID 21119248
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
sodium 15-hydroxyoctadecanoate
CID 101326210
sodium 9,10,16-trihydroxyhexadecanoate
CID 23716744
8-hydroxydodecanoate
CID 155802527
3-hydroxydecanedioate
CID 20848938
CID 71432168
CID 71432168
potassium 15-hydroxyoctadecanoate
CID 101326197
(9S,10R)-9,10,16-trihydroxyhexadecanoate
CID 7269315
sodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen
CID 158528335
5-hydroxyoctadecanoate
CID 126456525
methyl (6R)-6,8-dihydroxyoctanoate
CID 10442514

Frequently Asked Questions

What is the IUPAC name of sodium 6,8-dihydroxyoctanoate?
The IUPAC name of sodium 6,8-dihydroxyoctanoate (CID 23714776) is sodium 6,8-dihydroxyoctanoate.
What is the SMILES notation for sodium 6,8-dihydroxyoctanoate?
The canonical SMILES for sodium 6,8-dihydroxyoctanoate is O=C([O-])CCCCC(O)CCO.[Na+].
What is the InChIKey of sodium 6,8-dihydroxyoctanoate?
The InChIKey is HSFQOFKGAGOGOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O4.Na/c9-6-5-7(10)3-1-2-4-8(11)12;/h7,9-10H,1-6H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 6,8-dihydroxyoctanoate?
sodium 6,8-dihydroxyoctanoate has a molecular weight of 198.19 g/mol, XLogP of -3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6,8-dihydroxyoctanoate is sourced from PubChem (CID 23714776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).