4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene

C14H19I — CID 163675301

IUPAC4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCc1cc(C)c2c(c1)CC2CCCI
InChIInChI=1S/C14H19I/c1-3-11-7-10(2)14-12(5-4-6-15)9-13(14)8-11/h7-8,12H,3-6,9H2,1-2H3
InChIKeyJGDURFBPHQFNMU-UHFFFAOYSA-N
MW314.21 g/mol
LogP4.41
Rot. Bonds4

About 4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene

4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 163675301) has the molecular formula C14H19I and a molecular weight of 314.21 g/mol. Its IUPAC name is 4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID163675301
Molecular FormulaC14H19I
Molecular Weight314.21 g/mol
Exact Mass314.05
IUPAC Name4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCc1cc(C)c2c(c1)CC2CCCI
InChIInChI=1S/C14H19I/c1-3-11-7-10(2)14-12(5-4-6-15)9-13(14)8-11/h7-8,12H,3-6,9H2,1-2H3
InChIKeyJGDURFBPHQFNMU-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene (CID 163675301) is 4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene is CCc1cc(C)c2c(c1)CC2CCCI.
What is the InChIKey of 4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is JGDURFBPHQFNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19I/c1-3-11-7-10(2)14-12(5-4-6-15)9-13(14)8-11/h7-8,12H,3-6,9H2,1-2H3.
What are the key properties of 4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene?
4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 314.21 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8-(3-iodopropyl)-2-methylbicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 163675301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).