ethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate

C14H20O4 — CID 21428472

IUPACethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate
SMILESCCOC(=O)CCCCCCC1=CC(=O)CC1=O
InChIInChI=1S/C14H20O4/c1-2-18-14(17)8-6-4-3-5-7-11-9-12(15)10-13(11)16/h9H,2-8,10H2,1H3
InChIKeyUOINAUPBIJRWIS-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.36
Rot. Bonds8

About ethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate

ethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate (PubChem CID 21428472) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate
PubChem CID21428472
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate
SMILESCCOC(=O)CCCCCCC1=CC(=O)CC1=O
InChIInChI=1S/C14H20O4/c1-2-18-14(17)8-6-4-3-5-7-11-9-12(15)10-13(11)16/h9H,2-8,10H2,1H3
InChIKeyUOINAUPBIJRWIS-UHFFFAOYSA-N
XLogP2.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 7-(3,5-dioxocyclopenten-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-(3,5-dioxocyclopenten-1-yl)heptanoate?
The IUPAC name of ethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate (CID 21428472) is ethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate.
What is the SMILES notation for ethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate?
The canonical SMILES for ethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate is CCOC(=O)CCCCCCC1=CC(=O)CC1=O.
What is the InChIKey of ethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate?
The InChIKey is UOINAUPBIJRWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-18-14(17)8-6-4-3-5-7-11-9-12(15)10-13(11)16/h9H,2-8,10H2,1H3.
What are the key properties of ethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate?
ethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate has a molecular weight of 252.31 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate is sourced from PubChem (CID 21428472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).