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

C9H12O3 — CID 150170614

IUPAC(3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate
SMILESCC(=O)OCC1C=C(C)C(=O)C1
InChIInChI=1S/C9H12O3/c1-6-3-8(4-9(6)11)5-12-7(2)10/h3,8H,4-5H2,1-2H3
InChIKeyFJIXHUPPGHQMDD-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About (3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate

(3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate (PubChem CID 150170614) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate
PubChem CID150170614
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate
SMILESCC(=O)OCC1C=C(C)C(=O)C1
InChIInChI=1S/C9H12O3/c1-6-3-8(4-9(6)11)5-12-7(2)10/h3,8H,4-5H2,1-2H3
InChIKeyFJIXHUPPGHQMDD-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
The IUPAC name of (3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate (CID 150170614) is (3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate.
What is the SMILES notation for (3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
The canonical SMILES for (3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate is CC(=O)OCC1C=C(C)C(=O)C1.
What is the InChIKey of (3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
The InChIKey is FJIXHUPPGHQMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-3-8(4-9(6)11)5-12-7(2)10/h3,8H,4-5H2,1-2H3.
What are the key properties of (3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
(3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-oxocyclopent-2-en-1-yl)methyl acetate is sourced from PubChem (CID 150170614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).