3-methyl-2-(propan-2-yloxymethyl)butanoic acid

C9H18O3 — CID 12874289

IUPAC3-methyl-2-(propan-2-yloxymethyl)butanoic acid
SMILESCC(C)OCC(C(=O)O)C(C)C
InChIInChI=1S/C9H18O3/c1-6(2)8(9(10)11)5-12-7(3)4/h6-8H,5H2,1-4H3,(H,10,11)
InChIKeyGEOYCRUTGQMDBD-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.77
Rot. Bonds5

About 3-methyl-2-(propan-2-yloxymethyl)butanoic acid

3-methyl-2-(propan-2-yloxymethyl)butanoic acid (PubChem CID 12874289) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-methyl-2-(propan-2-yloxymethyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(propan-2-yloxymethyl)butanoic acid
PubChem CID12874289
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-methyl-2-(propan-2-yloxymethyl)butanoic acid
SMILESCC(C)OCC(C(=O)O)C(C)C
InChIInChI=1S/C9H18O3/c1-6(2)8(9(10)11)5-12-7(3)4/h6-8H,5H2,1-4H3,(H,10,11)
InChIKeyGEOYCRUTGQMDBD-UHFFFAOYSA-N
XLogP1.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(propan-2-yloxymethyl)butanoic acid?
The IUPAC name of 3-methyl-2-(propan-2-yloxymethyl)butanoic acid (CID 12874289) is 3-methyl-2-(propan-2-yloxymethyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(propan-2-yloxymethyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(propan-2-yloxymethyl)butanoic acid is CC(C)OCC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(propan-2-yloxymethyl)butanoic acid?
The InChIKey is GEOYCRUTGQMDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-6(2)8(9(10)11)5-12-7(3)4/h6-8H,5H2,1-4H3,(H,10,11).
What are the key properties of 3-methyl-2-(propan-2-yloxymethyl)butanoic acid?
3-methyl-2-(propan-2-yloxymethyl)butanoic acid has a molecular weight of 174.24 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(propan-2-yloxymethyl)butanoic acid is sourced from PubChem (CID 12874289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).