ethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate

C16H26O4 — CID 20556556

IUPACethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate
SMILESCCCCCC1C(=O)CCC1C(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-4-6-7-8-12-13(9-10-14(12)18)15(11(3)17)16(19)20-5-2/h12-13,15H,4-10H2,1-3H3
InChIKeyUCYVFFZEVHWQFQ-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.93
Rot. Bonds8

About ethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate

ethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate (PubChem CID 20556556) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate
PubChem CID20556556
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate
SMILESCCCCCC1C(=O)CCC1C(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-4-6-7-8-12-13(9-10-14(12)18)15(11(3)17)16(19)20-5-2/h12-13,15H,4-10H2,1-3H3
InChIKeyUCYVFFZEVHWQFQ-UHFFFAOYSA-N
XLogP2.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate?
The IUPAC name of ethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate (CID 20556556) is ethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate is CCCCCC1C(=O)CCC1C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate?
The InChIKey is UCYVFFZEVHWQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-6-7-8-12-13(9-10-14(12)18)15(11(3)17)16(19)20-5-2/h12-13,15H,4-10H2,1-3H3.
What are the key properties of ethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate?
ethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate has a molecular weight of 282.38 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)butanoate is sourced from PubChem (CID 20556556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).