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

C12H16O3 — CID 56988289

IUPAC(5-but-1-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate
SMILESCCC=CC1C(=O)C=CC1(C)OC(C)=O
InChIInChI=1S/C12H16O3/c1-4-5-6-10-11(14)7-8-12(10,3)15-9(2)13/h5-8,10H,4H2,1-3H3
InChIKeyMRQCJPAHSMTHRA-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds3

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

(5-but-1-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate (PubChem CID 56988289) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (5-but-1-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate.

Molecular Properties

Compound Name(5-but-1-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate
PubChem CID56988289
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(5-but-1-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate
SMILESCCC=CC1C(=O)C=CC1(C)OC(C)=O
InChIInChI=1S/C12H16O3/c1-4-5-6-10-11(14)7-8-12(10,3)15-9(2)13/h5-8,10H,4H2,1-3H3
InChIKeyMRQCJPAHSMTHRA-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
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-1-methyl-4-oxocyclopent-2-en-1-yl) acetate?
The IUPAC name of (5-but-1-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate (CID 56988289) is (5-but-1-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate.
What is the SMILES notation for (5-but-1-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate?
The canonical SMILES for (5-but-1-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate is CCC=CC1C(=O)C=CC1(C)OC(C)=O.
What is the InChIKey of (5-but-1-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate?
The InChIKey is MRQCJPAHSMTHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-5-6-10-11(14)7-8-12(10,3)15-9(2)13/h5-8,10H,4H2,1-3H3.
What are the key properties of (5-but-1-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate?
(5-but-1-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate has a molecular weight of 208.26 g/mol, XLogP of 2.03, 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-1-methyl-4-oxocyclopent-2-en-1-yl) acetate is sourced from PubChem (CID 56988289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).