sodium 6-methyl-4-oxoheptanoate

C8H13NaO3 — CID 140787939

IUPACsodium 6-methyl-4-oxoheptanoate
SMILESCC(C)CC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C8H14O3.Na/c1-6(2)5-7(9)3-4-8(10)11;/h6H,3-5H2,1-2H3,(H,10,11);/q;+1/p-1
InChIKeyIAHXPYBIGWNFNC-UHFFFAOYSA-M
MW180.18 g/mol
LogP-2.86
Rot. Bonds5

About sodium 6-methyl-4-oxoheptanoate

sodium 6-methyl-4-oxoheptanoate (PubChem CID 140787939) has the molecular formula C8H13NaO3 and a molecular weight of 180.18 g/mol. Its IUPAC name is sodium 6-methyl-4-oxoheptanoate.

Molecular Properties

Compound Namesodium 6-methyl-4-oxoheptanoate
PubChem CID140787939
Molecular FormulaC8H13NaO3
Molecular Weight180.18 g/mol
Exact Mass180.08
IUPAC Namesodium 6-methyl-4-oxoheptanoate
SMILESCC(C)CC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C8H14O3.Na/c1-6(2)5-7(9)3-4-8(10)11;/h6H,3-5H2,1-2H3,(H,10,11);/q;+1/p-1
InChIKeyIAHXPYBIGWNFNC-UHFFFAOYSA-M
XLogP-2.86
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-2.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxoheptanedioate
CID 6995280
disodium;butanedioate;methanol
CID 160588999
sodium 4-oxohexanoate
CID 23690884
tetrakis(3-methylbutanoate);zirconium(4+)
CID 158092417
calcium bis(3-methylbutanoate)
CID 6453767
bis(bis(2-methylpropyl)sulfanium);butanedioate
CID 158915016
sodium 5-methylhexanoate
CID 58914873
5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one
CID 57139233
disodium;acetic acid;butanedioate
CID 173373024
disodium;butanedioate;ethanol
CID 86659235
chloromethane;2,6-dimethylheptan-4-one
CID 174654113
bis(3-methylbutanoate);propan-2-olate;titanium(3+)
CID 175820867

Frequently Asked Questions

What is the IUPAC name of sodium 6-methyl-4-oxoheptanoate?
The IUPAC name of sodium 6-methyl-4-oxoheptanoate (CID 140787939) is sodium 6-methyl-4-oxoheptanoate.
What is the SMILES notation for sodium 6-methyl-4-oxoheptanoate?
The canonical SMILES for sodium 6-methyl-4-oxoheptanoate is CC(C)CC(=O)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 6-methyl-4-oxoheptanoate?
The InChIKey is IAHXPYBIGWNFNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O3.Na/c1-6(2)5-7(9)3-4-8(10)11;/h6H,3-5H2,1-2H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 6-methyl-4-oxoheptanoate?
sodium 6-methyl-4-oxoheptanoate has a molecular weight of 180.18 g/mol, XLogP of -2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-methyl-4-oxoheptanoate is sourced from PubChem (CID 140787939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).