lithium 6,6-dimethoxy-2-oxohexanoate

C8H13LiO5 — CID 23700872

IUPAClithium 6,6-dimethoxy-2-oxohexanoate
SMILESCOC(CCCC(=O)C(=O)[O-])OC.[Li+]
InChIInChI=1S/C8H14O5.Li/c1-12-7(13-2)5-3-4-6(9)8(10)11;/h7H,3-5H2,1-2H3,(H,10,11);/q;+1/p-1
InChIKeyRTWFOUKPHHRCIV-UHFFFAOYSA-M
MW196.13 g/mol
LogP-3.90
Rot. Bonds7

About lithium 6,6-dimethoxy-2-oxohexanoate

lithium 6,6-dimethoxy-2-oxohexanoate (PubChem CID 23700872) has the molecular formula C8H13LiO5 and a molecular weight of 196.13 g/mol. Its IUPAC name is lithium 6,6-dimethoxy-2-oxohexanoate.

Molecular Properties

Compound Namelithium 6,6-dimethoxy-2-oxohexanoate
PubChem CID23700872
Molecular FormulaC8H13LiO5
Molecular Weight196.13 g/mol
Exact Mass196.09
IUPAC Namelithium 6,6-dimethoxy-2-oxohexanoate
SMILESCOC(CCCC(=O)C(=O)[O-])OC.[Li+]
InChIInChI=1S/C8H14O5.Li/c1-12-7(13-2)5-3-4-6(9)8(10)11;/h7H,3-5H2,1-2H3,(H,10,11);/q;+1/p-1
InChIKeyRTWFOUKPHHRCIV-UHFFFAOYSA-M
XLogP-3.90
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 5-3.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 6,6-dimethoxy-2-oxohexanoate?
The IUPAC name of lithium 6,6-dimethoxy-2-oxohexanoate (CID 23700872) is lithium 6,6-dimethoxy-2-oxohexanoate.
What is the SMILES notation for lithium 6,6-dimethoxy-2-oxohexanoate?
The canonical SMILES for lithium 6,6-dimethoxy-2-oxohexanoate is COC(CCCC(=O)C(=O)[O-])OC.[Li+].
What is the InChIKey of lithium 6,6-dimethoxy-2-oxohexanoate?
The InChIKey is RTWFOUKPHHRCIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O5.Li/c1-12-7(13-2)5-3-4-6(9)8(10)11;/h7H,3-5H2,1-2H3,(H,10,11);/q;+1/p-1.
What are the key properties of lithium 6,6-dimethoxy-2-oxohexanoate?
lithium 6,6-dimethoxy-2-oxohexanoate has a molecular weight of 196.13 g/mol, XLogP of -3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 6,6-dimethoxy-2-oxohexanoate is sourced from PubChem (CID 23700872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).