2-cyclopentyl-3-methoxy-3-oxopropanoic acid

C9H14O4 — CID 103973424

IUPAC2-cyclopentyl-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)C1CCCC1
InChIInChI=1S/C9H14O4/c1-13-9(12)7(8(10)11)6-4-2-3-5-6/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyAIGCAHCZRGECAB-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.05
Rot. Bonds3

About 2-cyclopentyl-3-methoxy-3-oxopropanoic acid

2-cyclopentyl-3-methoxy-3-oxopropanoic acid (PubChem CID 103973424) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-cyclopentyl-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-cyclopentyl-3-methoxy-3-oxopropanoic acid
PubChem CID103973424
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-cyclopentyl-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)C1CCCC1
InChIInChI=1S/C9H14O4/c1-13-9(12)7(8(10)11)6-4-2-3-5-6/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyAIGCAHCZRGECAB-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclopentyl-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-cyclopentyl-3-methoxy-3-oxopropanoic acid (CID 103973424) is 2-cyclopentyl-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-cyclopentyl-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-cyclopentyl-3-methoxy-3-oxopropanoic acid is COC(=O)C(C(=O)O)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-3-methoxy-3-oxopropanoic acid?
The InChIKey is AIGCAHCZRGECAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-13-9(12)7(8(10)11)6-4-2-3-5-6/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-cyclopentyl-3-methoxy-3-oxopropanoic acid?
2-cyclopentyl-3-methoxy-3-oxopropanoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 103973424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).