[3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate

C21H36O4 — CID 54395632

IUPAC[3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate
SMILESCCCCCCCC(=O)OC1CCC(CC(=O)OC)=C1CCCCC
InChIInChI=1S/C21H36O4/c1-4-6-8-9-11-13-20(22)25-19-15-14-17(16-21(23)24-3)18(19)12-10-7-5-2/h19H,4-16H2,1-3H3
InChIKeyVJSLGXYHRQFRAA-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.49
Rot. Bonds13

About [3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate

[3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate (PubChem CID 54395632) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is [3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate.

Molecular Properties

Compound Name[3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate
PubChem CID54395632
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name[3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate
SMILESCCCCCCCC(=O)OC1CCC(CC(=O)OC)=C1CCCCC
InChIInChI=1S/C21H36O4/c1-4-6-8-9-11-13-20(22)25-19-15-14-17(16-21(23)24-3)18(19)12-10-7-5-2/h19H,4-16H2,1-3H3
InChIKeyVJSLGXYHRQFRAA-UHFFFAOYSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate?
The IUPAC name of [3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate (CID 54395632) is [3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate.
What is the SMILES notation for [3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate?
The canonical SMILES for [3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate is CCCCCCCC(=O)OC1CCC(CC(=O)OC)=C1CCCCC.
What is the InChIKey of [3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate?
The InChIKey is VJSLGXYHRQFRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-4-6-8-9-11-13-20(22)25-19-15-14-17(16-21(23)24-3)18(19)12-10-7-5-2/h19H,4-16H2,1-3H3.
What are the key properties of [3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate?
[3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate has a molecular weight of 352.52 g/mol, XLogP of 5.49, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate is sourced from PubChem (CID 54395632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).