ethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate

C11H16O3 — CID 13492306

IUPACethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(C)=C(C)C1C
InChIInChI=1S/C11H16O3/c1-5-14-11(13)9-7(3)6(2)8(4)10(9)12/h7,9H,5H2,1-4H3
InChIKeyDCWISDNLMPDCJW-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds2

About ethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate

ethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate (PubChem CID 13492306) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate
PubChem CID13492306
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(C)=C(C)C1C
InChIInChI=1S/C11H16O3/c1-5-14-11(13)9-7(3)6(2)8(4)10(9)12/h7,9H,5H2,1-4H3
InChIKeyDCWISDNLMPDCJW-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
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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Related Compounds

3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
4-Hexenoic acid, 2-acetyl-2,4,5-trimethyl-, ethyl ester
CID 536296
Ethyl 4-ethyl-2-methyl-5-oxocyclopentene-1-carboxylate
CID 49840974
Ethyl 3,4-dimethylcyclopent-3-enecarboxylate
CID 53989981
Methyl 4-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 59856273
Ethyl 2-cyclopent-3-en-1-yl-3-oxobutanoate
CID 357674
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
Ethyl 2-acetyl-6-methyl-5-heptenoate
CID 12705511
Methyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate
CID 11052558
Methyl 3,4-dimethyl-2-oxocyclopent-3-ene-1-carboxylate
CID 11182841
methyl (1R,6S)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 12116810
Ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12523924

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate (CID 13492306) is ethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C(C)=C(C)C1C.
What is the InChIKey of ethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is DCWISDNLMPDCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-14-11(13)9-7(3)6(2)8(4)10(9)12/h7,9H,5H2,1-4H3.
What are the key properties of ethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate?
ethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 13492306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).