4-methoxy-3-methylbutanoate

C6H11O3- — CID 22362636

IUPAC4-methoxy-3-methylbutanoate
SMILESCOCC(C)CC(=O)[O-]
InChIInChI=1S/C6H12O3/c1-5(4-9-2)3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1
InChIKeyIQJOSTZQDFYIJZ-UHFFFAOYSA-M
MW131.15 g/mol
LogP-0.59
Rot. Bonds4

About 4-methoxy-3-methylbutanoate

4-methoxy-3-methylbutanoate (PubChem CID 22362636) has the molecular formula C6H11O3- and a molecular weight of 131.15 g/mol. Its IUPAC name is 4-methoxy-3-methylbutanoate.

Molecular Properties

Compound Name4-methoxy-3-methylbutanoate
PubChem CID22362636
Molecular FormulaC6H11O3-
Molecular Weight131.15 g/mol
Exact Mass131.07
IUPAC Name4-methoxy-3-methylbutanoate
SMILESCOCC(C)CC(=O)[O-]
InChIInChI=1S/C6H12O3/c1-5(4-9-2)3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1
InChIKeyIQJOSTZQDFYIJZ-UHFFFAOYSA-M
XLogP-0.59
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.15
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium (3S)-4-hydroxy-3-methylbutanoate
CID 174528120
7-methoxy-6-methylhept-1-yn-4-one
CID 105076443
1-ethoxy-5-methoxy-4-methylpentan-2-one
CID 105114767
3-methylhexanoate
CID 22322574
sodium 3,7,11-trimethyldodecanoate
CID 23693334
5-methoxy-5-oxo-3-propan-2-ylpentanoate
CID 71332648
16-hydroxy-3,7,11,15-tetramethylhexadecanoate
CID 86290131
tetrakis(3-methylbutanoate);zirconium(4+)
CID 158092417
calcium bis(3-methylbutanoate)
CID 6453767
zinc bis(3,5,5-trimethylhexanoate)
CID 20846402
N-(3-hydroxy-2-methylpropyl)-4-methoxy-3-methylbutanamide;yttrium
CID 58776208
N-but-3-yn-2-yl-4-methoxy-3-methylbutanamide
CID 114389809

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methylbutanoate?
The IUPAC name of 4-methoxy-3-methylbutanoate (CID 22362636) is 4-methoxy-3-methylbutanoate.
What is the SMILES notation for 4-methoxy-3-methylbutanoate?
The canonical SMILES for 4-methoxy-3-methylbutanoate is COCC(C)CC(=O)[O-].
What is the InChIKey of 4-methoxy-3-methylbutanoate?
The InChIKey is IQJOSTZQDFYIJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O3/c1-5(4-9-2)3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1.
What are the key properties of 4-methoxy-3-methylbutanoate?
4-methoxy-3-methylbutanoate has a molecular weight of 131.15 g/mol, XLogP of -0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methylbutanoate is sourced from PubChem (CID 22362636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).