(5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate

C11H14O3 — CID 70425599

IUPAC(5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate
SMILESCCC=CC1C(=O)C=CC1OC(C)=O
InChIInChI=1S/C11H14O3/c1-3-4-5-9-10(13)6-7-11(9)14-8(2)12/h4-7,9,11H,3H2,1-2H3
InChIKeyVPBPSTTXDUAETM-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.64
Rot. Bonds3

About (5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate

(5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate (PubChem CID 70425599) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate.

Molecular Properties

Compound Name(5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate
PubChem CID70425599
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate
SMILESCCC=CC1C(=O)C=CC1OC(C)=O
InChIInChI=1S/C11H14O3/c1-3-4-5-9-10(13)6-7-11(9)14-8(2)12/h4-7,9,11H,3H2,1-2H3
InChIKeyVPBPSTTXDUAETM-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate?
The IUPAC name of (5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate (CID 70425599) is (5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate.
What is the SMILES notation for (5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate?
The canonical SMILES for (5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate is CCC=CC1C(=O)C=CC1OC(C)=O.
What is the InChIKey of (5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate?
The InChIKey is VPBPSTTXDUAETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-4-5-9-10(13)6-7-11(9)14-8(2)12/h4-7,9,11H,3H2,1-2H3.
What are the key properties of (5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate?
(5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate has a molecular weight of 194.23 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-but-1-enyl-4-oxocyclopent-2-en-1-yl) acetate is sourced from PubChem (CID 70425599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).