(3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate

C21H26I2O3 — CID 174348112

IUPAC(3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate
SMILESC=Cc1cc(I)c(OCC(=O)OC2(CC)CC(CC)C3CC3C2)c(I)c1
InChIInChI=1S/C21H26I2O3/c1-4-13-7-17(22)20(18(23)8-13)25-12-19(24)26-21(6-3)10-14(5-2)16-9-15(16)11-21/h4,7-8,14-16H,1,5-6,9-12H2,2-3H3
InChIKeyLNIQAXOMHYVVSA-UHFFFAOYSA-N
MW580.24 g/mol
LogP6.07
Rot. Bonds7

About (3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate

(3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate (PubChem CID 174348112) has the molecular formula C21H26I2O3 and a molecular weight of 580.24 g/mol. Its IUPAC name is (3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate.

Molecular Properties

Compound Name(3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate
PubChem CID174348112
Molecular FormulaC21H26I2O3
Molecular Weight580.24 g/mol
Exact Mass580.00
IUPAC Name(3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate
SMILESC=Cc1cc(I)c(OCC(=O)OC2(CC)CC(CC)C3CC3C2)c(I)c1
InChIInChI=1S/C21H26I2O3/c1-4-13-7-17(22)20(18(23)8-13)25-12-19(24)26-21(6-3)10-14(5-2)16-9-15(16)11-21/h4,7-8,14-16H,1,5-6,9-12H2,2-3H3
InChIKeyLNIQAXOMHYVVSA-UHFFFAOYSA-N
XLogP6.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.24
LogP ≤ 56.07
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 (3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate?
The IUPAC name of (3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate (CID 174348112) is (3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate.
What is the SMILES notation for (3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate?
The canonical SMILES for (3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate is C=Cc1cc(I)c(OCC(=O)OC2(CC)CC(CC)C3CC3C2)c(I)c1.
What is the InChIKey of (3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate?
The InChIKey is LNIQAXOMHYVVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26I2O3/c1-4-13-7-17(22)20(18(23)8-13)25-12-19(24)26-21(6-3)10-14(5-2)16-9-15(16)11-21/h4,7-8,14-16H,1,5-6,9-12H2,2-3H3.
What are the key properties of (3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate?
(3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate has a molecular weight of 580.24 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate is sourced from PubChem (CID 174348112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).