methyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate

C15H22O5 — CID 171118573

IUPACmethyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate
SMILESCCOC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C/CC(=O)OC
InChIInChI=1S/C15H22O5/c1-3-20-15(18)10-11-8-9-13(16)12(11)6-4-5-7-14(17)19-2/h4-5,11-12H,3,6-10H2,1-2H3/b5-4+/t11-,12-/m1/s1
InChIKeyBHIAQEIFSZCSSD-GKUNOOHESA-N
MW282.34 g/mol
LogP2.04
Rot. Bonds7

About methyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate

methyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate (PubChem CID 171118573) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate
PubChem CID171118573
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate
SMILESCCOC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C/CC(=O)OC
InChIInChI=1S/C15H22O5/c1-3-20-15(18)10-11-8-9-13(16)12(11)6-4-5-7-14(17)19-2/h4-5,11-12H,3,6-10H2,1-2H3/b5-4+/t11-,12-/m1/s1
InChIKeyBHIAQEIFSZCSSD-GKUNOOHESA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate?
The IUPAC name of methyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate (CID 171118573) is methyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate.
What is the SMILES notation for methyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate?
The canonical SMILES for methyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate is CCOC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C/CC(=O)OC.
What is the InChIKey of methyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate?
The InChIKey is BHIAQEIFSZCSSD-GKUNOOHESA-N. The full InChI is InChI=1S/C15H22O5/c1-3-20-15(18)10-11-8-9-13(16)12(11)6-4-5-7-14(17)19-2/h4-5,11-12H,3,6-10H2,1-2H3/b5-4+/t11-,12-/m1/s1.
What are the key properties of methyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate?
methyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate has a molecular weight of 282.34 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate is sourced from PubChem (CID 171118573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).