ethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate

C9H12O3 — CID 92248374

IUPACethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(CC=CC1=O)C
InChIInChI=1S/C9H12O3/c1-3-12-8(11)9(2)6-4-5-7(9)10/h4-5H,3,6H2,1-2H3/t9-/m0/s1
InChIKeyJOAYFOUJVVWJOK-VIFPVBQESA-N
MW168.19 g/mol
LogP1.40
Rot. Bonds3

About ethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate

ethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate (PubChem CID 92248374) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate
PubChem CID92248374
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(CC=CC1=O)C
InChIInChI=1S/C9H12O3/c1-3-12-8(11)9(2)6-4-5-7(9)10/h4-5H,3,6H2,1-2H3/t9-/m0/s1
InChIKeyJOAYFOUJVVWJOK-VIFPVBQESA-N
XLogP1.40
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity242

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate (CID 92248374) is ethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate is CCOC(=O)[C@]1(CC=CC1=O)C.
What is the InChIKey of ethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is JOAYFOUJVVWJOK-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12O3/c1-3-12-8(11)9(2)6-4-5-7(9)10/h4-5H,3,6H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate?
ethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 92248374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).