ethyl 7-(5-oxocyclopenten-1-yl)heptanoate

C14H22O3 — CID 15573491

IUPACethyl 7-(5-oxocyclopenten-1-yl)heptanoate
SMILESCCOC(=O)CCCCCCC1=CCCC1=O
InChIInChI=1S/C14H22O3/c1-2-17-14(16)11-6-4-3-5-8-12-9-7-10-13(12)15/h9H,2-8,10-11H2,1H3
InChIKeyOXWBFQQAUHFTHT-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.18
Rot. Bonds8

About ethyl 7-(5-oxocyclopenten-1-yl)heptanoate

ethyl 7-(5-oxocyclopenten-1-yl)heptanoate (PubChem CID 15573491) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 7-(5-oxocyclopenten-1-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(5-oxocyclopenten-1-yl)heptanoate
PubChem CID15573491
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 7-(5-oxocyclopenten-1-yl)heptanoate
SMILESCCOC(=O)CCCCCCC1=CCCC1=O
InChIInChI=1S/C14H22O3/c1-2-17-14(16)11-6-4-3-5-8-12-9-7-10-13(12)15/h9H,2-8,10-11H2,1H3
InChIKeyOXWBFQQAUHFTHT-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(5-oxocyclopenten-1-yl)heptanoate?
The IUPAC name of ethyl 7-(5-oxocyclopenten-1-yl)heptanoate (CID 15573491) is ethyl 7-(5-oxocyclopenten-1-yl)heptanoate.
What is the SMILES notation for ethyl 7-(5-oxocyclopenten-1-yl)heptanoate?
The canonical SMILES for ethyl 7-(5-oxocyclopenten-1-yl)heptanoate is CCOC(=O)CCCCCCC1=CCCC1=O.
What is the InChIKey of ethyl 7-(5-oxocyclopenten-1-yl)heptanoate?
The InChIKey is OXWBFQQAUHFTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-17-14(16)11-6-4-3-5-8-12-9-7-10-13(12)15/h9H,2-8,10-11H2,1H3.
What are the key properties of ethyl 7-(5-oxocyclopenten-1-yl)heptanoate?
ethyl 7-(5-oxocyclopenten-1-yl)heptanoate has a molecular weight of 238.33 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(5-oxocyclopenten-1-yl)heptanoate is sourced from PubChem (CID 15573491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).