(2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate

C13H18O3 — CID 14243117

IUPAC(2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate
SMILESCC(=O)OCC1CC(=O)C=C1C1CCCC1
InChIInChI=1S/C13H18O3/c1-9(14)16-8-11-6-12(15)7-13(11)10-4-2-3-5-10/h7,10-11H,2-6,8H2,1H3
InChIKeyKSGZQSMADFZHTA-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds3

About (2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate

(2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate (PubChem CID 14243117) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate
PubChem CID14243117
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate
SMILESCC(=O)OCC1CC(=O)C=C1C1CCCC1
InChIInChI=1S/C13H18O3/c1-9(14)16-8-11-6-12(15)7-13(11)10-4-2-3-5-10/h7,10-11H,2-6,8H2,1H3
InChIKeyKSGZQSMADFZHTA-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
The IUPAC name of (2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate (CID 14243117) is (2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate.
What is the SMILES notation for (2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
The canonical SMILES for (2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate is CC(=O)OCC1CC(=O)C=C1C1CCCC1.
What is the InChIKey of (2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
The InChIKey is KSGZQSMADFZHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(14)16-8-11-6-12(15)7-13(11)10-4-2-3-5-10/h7,10-11H,2-6,8H2,1H3.
What are the key properties of (2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
(2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate has a molecular weight of 222.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate is sourced from PubChem (CID 14243117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).