ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate

C13H16O4 — CID 135041785

IUPACethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate
SMILESC#CCOC1=C(CCC(=O)OCC)C(=O)CC1
InChIInChI=1S/C13H16O4/c1-3-9-17-12-7-6-11(14)10(12)5-8-13(15)16-4-2/h1H,4-9H2,2H3
InChIKeyOXJSQQNXTGFMBL-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.60
Rot. Bonds6

About ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate

ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate (PubChem CID 135041785) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate
PubChem CID135041785
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate
SMILESC#CCOC1=C(CCC(=O)OCC)C(=O)CC1
InChIInChI=1S/C13H16O4/c1-3-9-17-12-7-6-11(14)10(12)5-8-13(15)16-4-2/h1H,4-9H2,2H3
InChIKeyOXJSQQNXTGFMBL-UHFFFAOYSA-N
XLogP1.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate
CID 121016454
Ethyl 3-(2-methoxy-5-oxocyclopenten-1-yl)propanoate
CID 121223766
Ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
CID 135041425
Ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
CID 135041475
Ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
CID 135041758
Ethyl 3-(5-oxo-2-prop-2-enoxycyclopenten-1-yl)propanoate
CID 135041859
[3-Oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate
CID 154711161
Methyl 7-(2-methoxy-5-oxocyclopent-1-EN-1-YL)heptanoate
CID 14516366
Methyl 7-(2-acetyloxy-5-oxocyclopenten-1-yl)heptanoate
CID 17998071
2,3,5-Trimethyl-6-(2'-ethoxycarbonylethyl)-1,4-benzoquinone
CID 20277066
(3-Oxo-2-pentylcyclopenten-1-yl) propanoate
CID 21515819
(3-Oxo-2-pentylcyclopenten-1-yl) acetate
CID 21515821

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate?
The IUPAC name of ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate (CID 135041785) is ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate?
The canonical SMILES for ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate is C#CCOC1=C(CCC(=O)OCC)C(=O)CC1.
What is the InChIKey of ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate?
The InChIKey is OXJSQQNXTGFMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-9-17-12-7-6-11(14)10(12)5-8-13(15)16-4-2/h1H,4-9H2,2H3.
What are the key properties of ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate?
ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate has a molecular weight of 236.27 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate is sourced from PubChem (CID 135041785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).