dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate

C11H15IO4 — CID 15419397

IUPACdimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCC=C1CI
InChIInChI=1S/C11H15IO4/c1-15-9(13)11(10(14)16-2)6-4-3-5-8(11)7-12/h5H,3-4,6-7H2,1-2H3
InChIKeyOXMNYJUIPXMHKM-UHFFFAOYSA-N
MW338.14 g/mol
LogP1.86
Rot. Bonds3

About dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate

dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate (PubChem CID 15419397) has the molecular formula C11H15IO4 and a molecular weight of 338.14 g/mol. Its IUPAC name is dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate
PubChem CID15419397
Molecular FormulaC11H15IO4
Molecular Weight338.14 g/mol
Exact Mass338.00
IUPAC Namedimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCC=C1CI
InChIInChI=1S/C11H15IO4/c1-15-9(13)11(10(14)16-2)6-4-3-5-8(11)7-12/h5H,3-4,6-7H2,1-2H3
InChIKeyOXMNYJUIPXMHKM-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate (CID 15419397) is dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCCC=C1CI.
What is the InChIKey of dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate?
The InChIKey is OXMNYJUIPXMHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IO4/c1-15-9(13)11(10(14)16-2)6-4-3-5-8(11)7-12/h5H,3-4,6-7H2,1-2H3.
What are the key properties of dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate?
dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate has a molecular weight of 338.14 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(iodomethyl)cyclohex-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 15419397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).