methyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate

C15H22O5 — CID 14458235

IUPACmethyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=CC(OC(C)=O)CC1=O
InChIInChI=1S/C15H22O5/c1-11(16)20-13-9-12(14(17)10-13)7-5-3-4-6-8-15(18)19-2/h9,13H,3-8,10H2,1-2H3
InChIKeyLCTGOQVCWALJJP-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.33
Rot. Bonds8

About methyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate

methyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate (PubChem CID 14458235) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate
PubChem CID14458235
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=CC(OC(C)=O)CC1=O
InChIInChI=1S/C15H22O5/c1-11(16)20-13-9-12(14(17)10-13)7-5-3-4-6-8-15(18)19-2/h9,13H,3-8,10H2,1-2H3
InChIKeyLCTGOQVCWALJJP-UHFFFAOYSA-N
XLogP2.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-(3-acetyloxy-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 methyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate?
The IUPAC name of methyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate (CID 14458235) is methyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate.
What is the SMILES notation for methyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate?
The canonical SMILES for methyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate is COC(=O)CCCCCCC1=CC(OC(C)=O)CC1=O.
What is the InChIKey of methyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate?
The InChIKey is LCTGOQVCWALJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-11(16)20-13-9-12(14(17)10-13)7-5-3-4-6-8-15(18)19-2/h9,13H,3-8,10H2,1-2H3.
What are the key properties of methyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate?
methyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate has a molecular weight of 282.34 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-acetyloxy-5-oxocyclopenten-1-yl)heptanoate is sourced from PubChem (CID 14458235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).