1-ethyl-2-oxocyclopentane-1-carboxylate

C8H11O3- — CID 23218203

IUPAC1-ethyl-2-oxocyclopentane-1-carboxylate
SMILESCCC1(C(=O)[O-])CCCC1=O
InChIInChI=1S/C8H12O3/c1-2-8(7(10)11)5-3-4-6(8)9/h2-5H2,1H3,(H,10,11)/p-1
InChIKeyIAUZGVAAUMYXMO-UHFFFAOYSA-M
MW155.17 g/mol
LogP-0.11
Rot. Bonds2

About 1-ethyl-2-oxocyclopentane-1-carboxylate

1-ethyl-2-oxocyclopentane-1-carboxylate (PubChem CID 23218203) has the molecular formula C8H11O3- and a molecular weight of 155.17 g/mol. Its IUPAC name is 1-ethyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Name1-ethyl-2-oxocyclopentane-1-carboxylate
PubChem CID23218203
Molecular FormulaC8H11O3-
Molecular Weight155.17 g/mol
Exact Mass155.07
IUPAC Name1-ethyl-2-oxocyclopentane-1-carboxylate
SMILESCCC1(C(=O)[O-])CCCC1=O
InChIInChI=1S/C8H12O3/c1-2-8(7(10)11)5-3-4-6(8)9/h2-5H2,1H3,(H,10,11)/p-1
InChIKeyIAUZGVAAUMYXMO-UHFFFAOYSA-M
XLogP-0.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
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 1-ethyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of 1-ethyl-2-oxocyclopentane-1-carboxylate (CID 23218203) is 1-ethyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for 1-ethyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for 1-ethyl-2-oxocyclopentane-1-carboxylate is CCC1(C(=O)[O-])CCCC1=O.
What is the InChIKey of 1-ethyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is IAUZGVAAUMYXMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O3/c1-2-8(7(10)11)5-3-4-6(8)9/h2-5H2,1H3,(H,10,11)/p-1.
What are the key properties of 1-ethyl-2-oxocyclopentane-1-carboxylate?
1-ethyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 155.17 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 23218203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).