methyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate

C13H16O3 — CID 102391155

IUPACmethyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate
SMILESC=CC1=C(C(=O)CC(=C)C(=O)OC)CCC1
InChIInChI=1S/C13H16O3/c1-4-10-6-5-7-11(10)12(14)8-9(2)13(15)16-3/h4H,1-2,5-8H2,3H3
InChIKeyOBGZSZVDIBYKBN-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.34
Rot. Bonds5

About methyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate

methyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate (PubChem CID 102391155) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate
PubChem CID102391155
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate
SMILESC=CC1=C(C(=O)CC(=C)C(=O)OC)CCC1
InChIInChI=1S/C13H16O3/c1-4-10-6-5-7-11(10)12(14)8-9(2)13(15)16-3/h4H,1-2,5-8H2,3H3
InChIKeyOBGZSZVDIBYKBN-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate?
The IUPAC name of methyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate (CID 102391155) is methyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate?
The canonical SMILES for methyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate is C=CC1=C(C(=O)CC(=C)C(=O)OC)CCC1.
What is the InChIKey of methyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate?
The InChIKey is OBGZSZVDIBYKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-10-6-5-7-11(10)12(14)8-9(2)13(15)16-3/h4H,1-2,5-8H2,3H3.
What are the key properties of methyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate?
methyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate has a molecular weight of 220.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate is sourced from PubChem (CID 102391155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).