(1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate

C13H18O3 — CID 57140312

IUPAC(1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate
SMILESCCCC=CC1C(=O)C=CC1(C)OC(C)=O
InChIInChI=1S/C13H18O3/c1-4-5-6-7-11-12(15)8-9-13(11,3)16-10(2)14/h6-9,11H,4-5H2,1-3H3
InChIKeyXGXOHEQJGPZLBP-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.42
Rot. Bonds4

About (1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate

(1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate (PubChem CID 57140312) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate.

Molecular Properties

Compound Name(1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate
PubChem CID57140312
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate
SMILESCCCC=CC1C(=O)C=CC1(C)OC(C)=O
InChIInChI=1S/C13H18O3/c1-4-5-6-7-11-12(15)8-9-13(11,3)16-10(2)14/h6-9,11H,4-5H2,1-3H3
InChIKeyXGXOHEQJGPZLBP-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.42
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 (1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate?
The IUPAC name of (1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate (CID 57140312) is (1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate.
What is the SMILES notation for (1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate?
The canonical SMILES for (1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate is CCCC=CC1C(=O)C=CC1(C)OC(C)=O.
What is the InChIKey of (1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate?
The InChIKey is XGXOHEQJGPZLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-5-6-7-11-12(15)8-9-13(11,3)16-10(2)14/h6-9,11H,4-5H2,1-3H3.
What are the key properties of (1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate?
(1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate has a molecular weight of 222.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate is sourced from PubChem (CID 57140312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).