4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one

C20H36O3 — CID 20515532

IUPAC4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one
SMILESCCOC(C)CCCCCCCC1=CC(C(C)OCC)CC1=O
InChIInChI=1S/C20H36O3/c1-5-22-16(3)12-10-8-7-9-11-13-18-14-19(15-20(18)21)17(4)23-6-2/h14,16-17,19H,5-13,15H2,1-4H3
InChIKeyACZZPAHPUNTOIL-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.08
Rot. Bonds13

About 4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one

4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one (PubChem CID 20515532) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one
PubChem CID20515532
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one
SMILESCCOC(C)CCCCCCCC1=CC(C(C)OCC)CC1=O
InChIInChI=1S/C20H36O3/c1-5-22-16(3)12-10-8-7-9-11-13-18-14-19(15-20(18)21)17(4)23-6-2/h14,16-17,19H,5-13,15H2,1-4H3
InChIKeyACZZPAHPUNTOIL-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.08
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 4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one?
The IUPAC name of 4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one (CID 20515532) is 4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one.
What is the SMILES notation for 4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one?
The canonical SMILES for 4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one is CCOC(C)CCCCCCCC1=CC(C(C)OCC)CC1=O.
What is the InChIKey of 4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one?
The InChIKey is ACZZPAHPUNTOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-5-22-16(3)12-10-8-7-9-11-13-18-14-19(15-20(18)21)17(4)23-6-2/h14,16-17,19H,5-13,15H2,1-4H3.
What are the key properties of 4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one?
4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one has a molecular weight of 324.51 g/mol, XLogP of 5.08, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethyl)-2-(8-ethoxynonyl)cyclopent-2-en-1-one is sourced from PubChem (CID 20515532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).