ethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate

C10H13IO3 — CID 11738363

IUPACethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CC(I)=CCC1=O
InChIInChI=1S/C10H13IO3/c1-3-14-9(13)10(2)6-7(11)4-5-8(10)12/h4H,3,5-6H2,1-2H3
InChIKeyBTWXPCXPAFYDLW-UHFFFAOYSA-N
MW308.12 g/mol
LogP2.24
Rot. Bonds2

About ethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate

ethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate (PubChem CID 11738363) has the molecular formula C10H13IO3 and a molecular weight of 308.12 g/mol. Its IUPAC name is ethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate
PubChem CID11738363
Molecular FormulaC10H13IO3
Molecular Weight308.12 g/mol
Exact Mass307.99
IUPAC Nameethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CC(I)=CCC1=O
InChIInChI=1S/C10H13IO3/c1-3-14-9(13)10(2)6-7(11)4-5-8(10)12/h4H,3,5-6H2,1-2H3
InChIKeyBTWXPCXPAFYDLW-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate (CID 11738363) is ethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1(C)CC(I)=CCC1=O.
What is the InChIKey of ethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is BTWXPCXPAFYDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO3/c1-3-14-9(13)10(2)6-7(11)4-5-8(10)12/h4H,3,5-6H2,1-2H3.
What are the key properties of ethyl 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate?
ethyl 3-iodo-1-methyl-6-oxocyclohex-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 3-iodo-1-methyl-6-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11738363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).