(2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate

C21H30O5 — CID 141096139

IUPAC(2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate
SMILESCCCCC=CCC(=O)OC1=C(OC(=O)CC=CCCCC)C(=O)CC1
InChIInChI=1S/C21H30O5/c1-3-5-7-9-11-13-19(23)25-18-16-15-17(22)21(18)26-20(24)14-12-10-8-6-4-2/h9-12H,3-8,13-16H2,1-2H3
InChIKeyPLDYCZHNRNOVMR-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.92
Rot. Bonds12

About (2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate

(2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate (PubChem CID 141096139) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate.

Molecular Properties

Compound Name(2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate
PubChem CID141096139
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate
SMILESCCCCC=CCC(=O)OC1=C(OC(=O)CC=CCCCC)C(=O)CC1
InChIInChI=1S/C21H30O5/c1-3-5-7-9-11-13-19(23)25-18-16-15-17(22)21(18)26-20(24)14-12-10-8-6-4-2/h9-12H,3-8,13-16H2,1-2H3
InChIKeyPLDYCZHNRNOVMR-UHFFFAOYSA-N
XLogP4.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate?
The IUPAC name of (2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate (CID 141096139) is (2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate.
What is the SMILES notation for (2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate?
The canonical SMILES for (2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate is CCCCC=CCC(=O)OC1=C(OC(=O)CC=CCCCC)C(=O)CC1.
What is the InChIKey of (2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate?
The InChIKey is PLDYCZHNRNOVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-3-5-7-9-11-13-19(23)25-18-16-15-17(22)21(18)26-20(24)14-12-10-8-6-4-2/h9-12H,3-8,13-16H2,1-2H3.
What are the key properties of (2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate?
(2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate has a molecular weight of 362.47 g/mol, XLogP of 4.92, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oct-3-enoyloxy-3-oxocyclopenten-1-yl) oct-3-enoate is sourced from PubChem (CID 141096139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).