ethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate

C10H13IO3 — CID 11833777

IUPACethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CC(I)=C(C)C1=O
InChIInChI=1S/C10H13IO3/c1-4-14-9(13)10(3)5-7(11)6(2)8(10)12/h4-5H2,1-3H3
InChIKeyFCBCZCIAYOXSIJ-UHFFFAOYSA-N
MW308.12 g/mol
LogP2.24
Rot. Bonds2

About ethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate

ethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate (PubChem CID 11833777) has the molecular formula C10H13IO3 and a molecular weight of 308.12 g/mol. Its IUPAC name is ethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate
PubChem CID11833777
Molecular FormulaC10H13IO3
Molecular Weight308.12 g/mol
Exact Mass307.99
IUPAC Nameethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CC(I)=C(C)C1=O
InChIInChI=1S/C10H13IO3/c1-4-14-9(13)10(3)5-7(11)6(2)8(10)12/h4-5H2,1-3H3
InChIKeyFCBCZCIAYOXSIJ-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Hexenoic acid, 2-acetyl-2,4,5-trimethyl-, ethyl ester
CID 536296
5-(1-Acetoxyethyl)-3,5-dimethyl-2-cyclopenten-1-one
CID 129878529
(5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione
CID 134964949
Ethyl 4-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 13394380
Ethyl 1-acetyl-3-methylcyclopent-3-ene-1-carboxylate
CID 13476818
Ethyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate
CID 69169386
[(1R)-2,2,3,4-tetramethyl-5-oxocyclopent-3-en-1-yl]methyl acetate
CID 122595954
Methyl 1-acetyl-2-(iodomethyl)cyclopent-2-ene-1-carboxylate
CID 10638481
Ethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate
CID 11738363
Ethyl 2,3,4-trimethyl-5-oxo-3-cyclopentene-1-carboxylate
CID 13492306
Diethyl 4-methyl-2-oxo-3-cyclopentene-1,1-dicarboxylate
CID 14451088
Ethyl 1-acetyl-3-iodo-2-methylcyclopent-2-ene-1-carboxylate
CID 16749184

Frequently Asked Questions

What is the IUPAC name of ethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate (CID 11833777) is ethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate is CCOC(=O)C1(C)CC(I)=C(C)C1=O.
What is the InChIKey of ethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is FCBCZCIAYOXSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO3/c1-4-14-9(13)10(3)5-7(11)6(2)8(10)12/h4-5H2,1-3H3.
What are the key properties of ethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate?
ethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 308.12 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iodo-1,3-dimethyl-2-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 11833777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).