sodium 5-methylhexanoate

C7H13NaO2 — CID 58914873

IUPACsodium 5-methylhexanoate
SMILESCC(C)CCCC(=O)[O-].[Na+]
InChIInChI=1S/C7H14O2.Na/c1-6(2)4-3-5-7(8)9;/h6H,3-5H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyYHDTYWLKYFVOKH-UHFFFAOYSA-M
MW152.17 g/mol
LogP-2.43
Rot. Bonds4

About sodium 5-methylhexanoate

sodium 5-methylhexanoate (PubChem CID 58914873) has the molecular formula C7H13NaO2 and a molecular weight of 152.17 g/mol. Its IUPAC name is sodium 5-methylhexanoate.

Molecular Properties

Compound Namesodium 5-methylhexanoate
PubChem CID58914873
Molecular FormulaC7H13NaO2
Molecular Weight152.17 g/mol
Exact Mass152.08
IUPAC Namesodium 5-methylhexanoate
SMILESCC(C)CCCC(=O)[O-].[Na+]
InChIInChI=1S/C7H14O2.Na/c1-6(2)4-3-5-7(8)9;/h6H,3-5H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyYHDTYWLKYFVOKH-UHFFFAOYSA-M
XLogP-2.43
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

sodium 13-methyltetradecanoate
CID 44515571
6-methylheptanoate;rubidium(1+)
CID 88757744
tris(6-methylheptanoate);terbium(3+)
CID 175061376
mercury(1+);6-methylheptanoate
CID 175025687
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
calcium bis(16-methylheptadecanoate)
CID 6453880
(5R)-5-hydroxyhexanoate
CID 7131042
6-methyl-2-oxoheptanoate
CID 152759081
copper(1+);4-methylpentanoate
CID 159345928
antimony(3+);decanoate;bis(6-methylheptanoate)
CID 20517200
bis(6-methylheptanoate);nickel(2+);triethylalumane
CID 175103404
dipotassium;2-methylhexanedioate
CID 88781923

Frequently Asked Questions

What is the IUPAC name of sodium 5-methylhexanoate?
The IUPAC name of sodium 5-methylhexanoate (CID 58914873) is sodium 5-methylhexanoate.
What is the SMILES notation for sodium 5-methylhexanoate?
The canonical SMILES for sodium 5-methylhexanoate is CC(C)CCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 5-methylhexanoate?
The InChIKey is YHDTYWLKYFVOKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O2.Na/c1-6(2)4-3-5-7(8)9;/h6H,3-5H2,1-2H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 5-methylhexanoate?
sodium 5-methylhexanoate has a molecular weight of 152.17 g/mol, XLogP of -2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methylhexanoate is sourced from PubChem (CID 58914873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).