(3-oxocyclopenten-1-yl) octanoate

C13H20O3 — CID 15625869

IUPAC(3-oxocyclopenten-1-yl) octanoate
SMILESCCCCCCCC(=O)OC1=CC(=O)CC1
InChIInChI=1S/C13H20O3/c1-2-3-4-5-6-7-13(15)16-12-9-8-11(14)10-12/h10H,2-9H2,1H3
InChIKeyOXHMYEAHRWHSTD-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.14
Rot. Bonds7

About (3-oxocyclopenten-1-yl) octanoate

(3-oxocyclopenten-1-yl) octanoate (PubChem CID 15625869) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3-oxocyclopenten-1-yl) octanoate.

Molecular Properties

Compound Name(3-oxocyclopenten-1-yl) octanoate
PubChem CID15625869
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3-oxocyclopenten-1-yl) octanoate
SMILESCCCCCCCC(=O)OC1=CC(=O)CC1
InChIInChI=1S/C13H20O3/c1-2-3-4-5-6-7-13(15)16-12-9-8-11(14)10-12/h10H,2-9H2,1H3
InChIKeyOXHMYEAHRWHSTD-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.14
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 (3-oxocyclopenten-1-yl) octanoate?
The IUPAC name of (3-oxocyclopenten-1-yl) octanoate (CID 15625869) is (3-oxocyclopenten-1-yl) octanoate.
What is the SMILES notation for (3-oxocyclopenten-1-yl) octanoate?
The canonical SMILES for (3-oxocyclopenten-1-yl) octanoate is CCCCCCCC(=O)OC1=CC(=O)CC1.
What is the InChIKey of (3-oxocyclopenten-1-yl) octanoate?
The InChIKey is OXHMYEAHRWHSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-3-4-5-6-7-13(15)16-12-9-8-11(14)10-12/h10H,2-9H2,1H3.
What are the key properties of (3-oxocyclopenten-1-yl) octanoate?
(3-oxocyclopenten-1-yl) octanoate has a molecular weight of 224.30 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclopenten-1-yl) octanoate is sourced from PubChem (CID 15625869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).