ethyl 2-oxo-1-pentylcyclopentane-1-carboxylate

C13H22O3 — CID 69200134

IUPACethyl 2-oxo-1-pentylcyclopentane-1-carboxylate
SMILESCCCCCC1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C13H22O3/c1-3-5-6-9-13(12(15)16-4-2)10-7-8-11(13)14/h3-10H2,1-2H3
InChIKeyFZTXLRWSWNYNFG-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.87
Rot. Bonds6

About ethyl 2-oxo-1-pentylcyclopentane-1-carboxylate

ethyl 2-oxo-1-pentylcyclopentane-1-carboxylate (PubChem CID 69200134) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-oxo-1-pentylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-pentylcyclopentane-1-carboxylate
PubChem CID69200134
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 2-oxo-1-pentylcyclopentane-1-carboxylate
SMILESCCCCCC1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C13H22O3/c1-3-5-6-9-13(12(15)16-4-2)10-7-8-11(13)14/h3-10H2,1-2H3
InChIKeyFZTXLRWSWNYNFG-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-pentylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-pentylcyclopentane-1-carboxylate (CID 69200134) is ethyl 2-oxo-1-pentylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-pentylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-pentylcyclopentane-1-carboxylate is CCCCCC1(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-pentylcyclopentane-1-carboxylate?
The InChIKey is FZTXLRWSWNYNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-5-6-9-13(12(15)16-4-2)10-7-8-11(13)14/h3-10H2,1-2H3.
What are the key properties of ethyl 2-oxo-1-pentylcyclopentane-1-carboxylate?
ethyl 2-oxo-1-pentylcyclopentane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-pentylcyclopentane-1-carboxylate is sourced from PubChem (CID 69200134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).