ethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one

C13H18O3 — CID 175538383

IUPACethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one
SMILESC=CC1CCCC1=O.C=COC(=O)/C=C/C
InChIInChI=1S/C7H10O.C6H8O2/c1-2-6-4-3-5-7(6)8;1-3-5-6(7)8-4-2/h2,6H,1,3-5H2;3-5H,2H2,1H3/b;5-3+
InChIKeyZBYBBZBFRZVWOR-GWDXERMASA-N
MW222.28 g/mol
LogP2.79
Rot. Bonds3

About ethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one

ethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one (PubChem CID 175538383) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one.

Molecular Properties

Compound Nameethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one
PubChem CID175538383
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one
SMILESC=CC1CCCC1=O.C=COC(=O)/C=C/C
InChIInChI=1S/C7H10O.C6H8O2/c1-2-6-4-3-5-7(6)8;1-3-5-6(7)8-4-2/h2,6H,1,3-5H2;3-5H,2H2,1H3/b;5-3+
InChIKeyZBYBBZBFRZVWOR-GWDXERMASA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one?
The IUPAC name of ethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one (CID 175538383) is ethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one.
What is the SMILES notation for ethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one?
The canonical SMILES for ethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one is C=CC1CCCC1=O.C=COC(=O)/C=C/C.
What is the InChIKey of ethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one?
The InChIKey is ZBYBBZBFRZVWOR-GWDXERMASA-N. The full InChI is InChI=1S/C7H10O.C6H8O2/c1-2-6-4-3-5-7(6)8;1-3-5-6(7)8-4-2/h2,6H,1,3-5H2;3-5H,2H2,1H3/b;5-3+.
What are the key properties of ethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one?
ethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (E)-but-2-enoate;2-ethenylcyclopentan-1-one is sourced from PubChem (CID 175538383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).