ethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate

C9H12O3 — CID 97358967

IUPACethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)C=C1C
InChIInChI=1S/C9H12O3/c1-3-12-9(11)8-5-7(10)4-6(8)2/h4,8H,3,5H2,1-2H3/t8-/m0/s1
InChIKeyFIOFMYNFIRAGTI-QMMMGPOBSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About ethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate

ethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate (PubChem CID 97358967) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate
PubChem CID97358967
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)C=C1C
InChIInChI=1S/C9H12O3/c1-3-12-9(11)8-5-7(10)4-6(8)2/h4,8H,3,5H2,1-2H3/t8-/m0/s1
InChIKeyFIOFMYNFIRAGTI-QMMMGPOBSA-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 ethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate (CID 97358967) is ethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate is CCOC(=O)[C@H]1CC(=O)C=C1C.
What is the InChIKey of ethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is FIOFMYNFIRAGTI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-12-9(11)8-5-7(10)4-6(8)2/h4,8H,3,5H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate?
ethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate 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 ethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 97358967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).