ethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate

C18H30O5 — CID 54292995

IUPACethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C18H30O5/c1-5-22-17(20)11-9-7-6-8-10-14-12-15(13-16(14)19)23-18(2,3)21-4/h12,15H,5-11,13H2,1-4H3
InChIKeyRYUZTSDOBZGVDY-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.56
Rot. Bonds11

About ethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate

ethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 54292995) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is ethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
PubChem CID54292995
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Nameethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C18H30O5/c1-5-22-17(20)11-9-7-6-8-10-14-12-15(13-16(14)19)23-18(2,3)21-4/h12,15H,5-11,13H2,1-4H3
InChIKeyRYUZTSDOBZGVDY-UHFFFAOYSA-N
XLogP3.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of ethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate (CID 54292995) is ethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate is CCOC(=O)CCCCCCC1=CC(OC(C)(C)OC)CC1=O.
What is the InChIKey of ethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is RYUZTSDOBZGVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-5-22-17(20)11-9-7-6-8-10-14-12-15(13-16(14)19)23-18(2,3)21-4/h12,15H,5-11,13H2,1-4H3.
What are the key properties of ethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
ethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 326.43 g/mol, XLogP of 3.56, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 54292995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).