3-(4-methylpentan-2-yloxy)propanoic acid

C9H18O3 — CID 24711291

IUPAC3-(4-methylpentan-2-yloxy)propanoic acid
SMILESCC(C)CC(C)OCCC(=O)O
InChIInChI=1S/C9H18O3/c1-7(2)6-8(3)12-5-4-9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)
InChIKeyXKZLUSUYTUQNNP-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.91
Rot. Bonds6

About 3-(4-methylpentan-2-yloxy)propanoic acid

3-(4-methylpentan-2-yloxy)propanoic acid (PubChem CID 24711291) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-(4-methylpentan-2-yloxy)propanoic acid.

Molecular Properties

Compound Name3-(4-methylpentan-2-yloxy)propanoic acid
PubChem CID24711291
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-(4-methylpentan-2-yloxy)propanoic acid
SMILESCC(C)CC(C)OCCC(=O)O
InChIInChI=1S/C9H18O3/c1-7(2)6-8(3)12-5-4-9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)
InChIKeyXKZLUSUYTUQNNP-UHFFFAOYSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentan-2-yloxy)propanoic acid?
The IUPAC name of 3-(4-methylpentan-2-yloxy)propanoic acid (CID 24711291) is 3-(4-methylpentan-2-yloxy)propanoic acid.
What is the SMILES notation for 3-(4-methylpentan-2-yloxy)propanoic acid?
The canonical SMILES for 3-(4-methylpentan-2-yloxy)propanoic acid is CC(C)CC(C)OCCC(=O)O.
What is the InChIKey of 3-(4-methylpentan-2-yloxy)propanoic acid?
The InChIKey is XKZLUSUYTUQNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(2)6-8(3)12-5-4-9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 3-(4-methylpentan-2-yloxy)propanoic acid?
3-(4-methylpentan-2-yloxy)propanoic acid has a molecular weight of 174.24 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentan-2-yloxy)propanoic acid is sourced from PubChem (CID 24711291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).