sodium 3-methylbutanoate

C5H9NaO2 — CID 23673832

IUPACsodium 3-methylbutanoate
SMILESCC(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C5H10O2.Na/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);/q;+1/p-1
InChIKeyJJZAWYXASMCCLB-UHFFFAOYSA-M
MW124.11 g/mol
LogP-3.21
Rot. Bonds2

About sodium 3-methylbutanoate

sodium 3-methylbutanoate (PubChem CID 23673832) has the molecular formula C5H9NaO2 and a molecular weight of 124.11 g/mol. Its IUPAC name is sodium 3-methylbutanoate.

Molecular Properties

Compound Namesodium 3-methylbutanoate
PubChem CID23673832
Molecular FormulaC5H9NaO2
Molecular Weight124.11 g/mol
Exact Mass124.05
IUPAC Namesodium 3-methylbutanoate
SMILESCC(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C5H10O2.Na/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);/q;+1/p-1
InChIKeyJJZAWYXASMCCLB-UHFFFAOYSA-M
XLogP-3.21
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.11
LogP ≤ 5-3.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isovaleric Acid
CID 10430
2-Methylbutanoic Acid
CID 8314
Methyl 2-methylbutyrate
CID 13357
Methyl isovalerate
CID 11160
(S)-2-methylbutanoic acid
CID 448893
Sodium 2,2-dimethylbutyrate
CID 53247304
(2R)-2-methylbutanoic acid
CID 6950479
Isovalerate
CID 3587356
2,3-Dimethyl-butanoic acid methyl ester
CID 520482
2-Methylbutyrate
CID 22253297
(S)-2-Methylbutanoate
CID 6950480
Methyl (2S)-2-methylbutanoate
CID 643001

Frequently Asked Questions

What is the IUPAC name of sodium 3-methylbutanoate?
The IUPAC name of sodium 3-methylbutanoate (CID 23673832) is sodium 3-methylbutanoate.
What is the SMILES notation for sodium 3-methylbutanoate?
The canonical SMILES for sodium 3-methylbutanoate is CC(C)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-methylbutanoate?
The InChIKey is JJZAWYXASMCCLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O2.Na/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);/q;+1/p-1.
What are the key properties of sodium 3-methylbutanoate?
sodium 3-methylbutanoate has a molecular weight of 124.11 g/mol, XLogP of -3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methylbutanoate is sourced from PubChem (CID 23673832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).