sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate

C10H17NaO4 — CID 22892683

IUPACsodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate
SMILESCCC(CCC(C)C(=O)OC)C(=O)[O-].[Na+]
InChIInChI=1S/C10H18O4.Na/c1-4-8(9(11)12)6-5-7(2)10(13)14-3;/h7-8H,4-6H2,1-3H3,(H,11,12);/q;+1/p-1
InChIKeyCPDBPDIERVVSLK-UHFFFAOYSA-M
MW224.23 g/mol
LogP-2.64
Rot. Bonds6

About sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate

sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate (PubChem CID 22892683) has the molecular formula C10H17NaO4 and a molecular weight of 224.23 g/mol. Its IUPAC name is sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate.

Molecular Properties

Compound Namesodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate
PubChem CID22892683
Molecular FormulaC10H17NaO4
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Namesodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate
SMILESCCC(CCC(C)C(=O)OC)C(=O)[O-].[Na+]
InChIInChI=1S/C10H18O4.Na/c1-4-8(9(11)12)6-5-7(2)10(13)14-3;/h7-8H,4-6H2,1-3H3,(H,11,12);/q;+1/p-1
InChIKeyCPDBPDIERVVSLK-UHFFFAOYSA-M
XLogP-2.64
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 5-2.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl (2R,5S)-2-methyl-5-nitrohexanoate
CID 94036642
methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate
CID 21364483
disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride
CID 157207846
2-ethyl-4-methoxy-4-oxobutanoate
CID 19842564
tris(2-ethylbutanoate);niobium(3+)
CID 173096666
lithium 2-ethylbutanoate
CID 23681528
methyl 4-iodo-2-methylbutanoate
CID 71420285
methyl 2-methylbutanoate;methyl 2-methylpropanoate
CID 175395072
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2R)-2-methyltetradecanoate
CID 163045577

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate?
The IUPAC name of sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate (CID 22892683) is sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate.
What is the SMILES notation for sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate?
The canonical SMILES for sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate is CCC(CCC(C)C(=O)OC)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate?
The InChIKey is CPDBPDIERVVSLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O4.Na/c1-4-8(9(11)12)6-5-7(2)10(13)14-3;/h7-8H,4-6H2,1-3H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate?
sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate has a molecular weight of 224.23 g/mol, XLogP of -2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate is sourced from PubChem (CID 22892683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).