cyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate

C16H19IO3 — CID 167145675

IUPACcyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate
SMILESC=Cc1ccc(OCC(=O)OC2CCCCC2)c(I)c1
InChIInChI=1S/C16H19IO3/c1-2-12-8-9-15(14(17)10-12)19-11-16(18)20-13-6-4-3-5-7-13/h2,8-10,13H,1,3-7,11H2
InChIKeyNNMDQKRKPYCXNW-UHFFFAOYSA-N
MW386.23 g/mol
LogP4.19
Rot. Bonds5

About cyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate

cyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate (PubChem CID 167145675) has the molecular formula C16H19IO3 and a molecular weight of 386.23 g/mol. Its IUPAC name is cyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate.

Molecular Properties

Compound Namecyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate
PubChem CID167145675
Molecular FormulaC16H19IO3
Molecular Weight386.23 g/mol
Exact Mass386.04
IUPAC Namecyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate
SMILESC=Cc1ccc(OCC(=O)OC2CCCCC2)c(I)c1
InChIInChI=1S/C16H19IO3/c1-2-12-8-9-15(14(17)10-12)19-11-16(18)20-13-6-4-3-5-7-13/h2,8-10,13H,1,3-7,11H2
InChIKeyNNMDQKRKPYCXNW-UHFFFAOYSA-N
XLogP4.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate?
The IUPAC name of cyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate (CID 167145675) is cyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate.
What is the SMILES notation for cyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate?
The canonical SMILES for cyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate is C=Cc1ccc(OCC(=O)OC2CCCCC2)c(I)c1.
What is the InChIKey of cyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate?
The InChIKey is NNMDQKRKPYCXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IO3/c1-2-12-8-9-15(14(17)10-12)19-11-16(18)20-13-6-4-3-5-7-13/h2,8-10,13H,1,3-7,11H2.
What are the key properties of cyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate?
cyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate has a molecular weight of 386.23 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(4-ethenyl-2-iodophenoxy)acetate is sourced from PubChem (CID 167145675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).