2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid

C9H16O5 — CID 141161472

IUPAC2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid
SMILESCCCC(C)OC(=O)C(OC)C(=O)O
InChIInChI=1S/C9H16O5/c1-4-5-6(2)14-9(12)7(13-3)8(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyXQYRDFDEMNKAME-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.82
Rot. Bonds6

About 2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid

2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid (PubChem CID 141161472) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid.

Molecular Properties

Compound Name2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid
PubChem CID141161472
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid
SMILESCCCC(C)OC(=O)C(OC)C(=O)O
InChIInChI=1S/C9H16O5/c1-4-5-6(2)14-9(12)7(13-3)8(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyXQYRDFDEMNKAME-UHFFFAOYSA-N
XLogP0.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid?
The IUPAC name of 2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid (CID 141161472) is 2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid.
What is the SMILES notation for 2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid?
The canonical SMILES for 2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid is CCCC(C)OC(=O)C(OC)C(=O)O.
What is the InChIKey of 2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid?
The InChIKey is XQYRDFDEMNKAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-4-5-6(2)14-9(12)7(13-3)8(10)11/h6-7H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid?
2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid has a molecular weight of 204.22 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid is sourced from PubChem (CID 141161472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).