(2-methyl-3-oxocyclopenten-1-yl) butanoate

C10H14O3 — CID 22035524

IUPAC(2-methyl-3-oxocyclopenten-1-yl) butanoate
SMILESCCCC(=O)OC1=C(C)C(=O)CC1
InChIInChI=1S/C10H14O3/c1-3-4-10(12)13-9-6-5-8(11)7(9)2/h3-6H2,1-2H3
InChIKeyUAPKGDSNEPUJSR-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.97
Rot. Bonds3

About (2-methyl-3-oxocyclopenten-1-yl) butanoate

(2-methyl-3-oxocyclopenten-1-yl) butanoate (PubChem CID 22035524) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2-methyl-3-oxocyclopenten-1-yl) butanoate.

Molecular Properties

Compound Name(2-methyl-3-oxocyclopenten-1-yl) butanoate
PubChem CID22035524
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2-methyl-3-oxocyclopenten-1-yl) butanoate
SMILESCCCC(=O)OC1=C(C)C(=O)CC1
InChIInChI=1S/C10H14O3/c1-3-4-10(12)13-9-6-5-8(11)7(9)2/h3-6H2,1-2H3
InChIKeyUAPKGDSNEPUJSR-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxocyclopenten-1-yl) butanoate?
The IUPAC name of (2-methyl-3-oxocyclopenten-1-yl) butanoate (CID 22035524) is (2-methyl-3-oxocyclopenten-1-yl) butanoate.
What is the SMILES notation for (2-methyl-3-oxocyclopenten-1-yl) butanoate?
The canonical SMILES for (2-methyl-3-oxocyclopenten-1-yl) butanoate is CCCC(=O)OC1=C(C)C(=O)CC1.
What is the InChIKey of (2-methyl-3-oxocyclopenten-1-yl) butanoate?
The InChIKey is UAPKGDSNEPUJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-4-10(12)13-9-6-5-8(11)7(9)2/h3-6H2,1-2H3.
What are the key properties of (2-methyl-3-oxocyclopenten-1-yl) butanoate?
(2-methyl-3-oxocyclopenten-1-yl) butanoate has a molecular weight of 182.22 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxocyclopenten-1-yl) butanoate is sourced from PubChem (CID 22035524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).