1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene

C21H31I — CID 170105051

IUPAC1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene
SMILESCCC1(CCCc2cc(C)cc(CCCC3(I)CC3)c2)CC1
InChIInChI=1S/C21H31I/c1-3-20(10-11-20)8-4-6-18-14-17(2)15-19(16-18)7-5-9-21(22)12-13-21/h14-16H,3-13H2,1-2H3
InChIKeyWXSLVBLZVMSCFG-UHFFFAOYSA-N
MW410.38 g/mol
LogP6.80
Rot. Bonds9

About 1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene

1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene (PubChem CID 170105051) has the molecular formula C21H31I and a molecular weight of 410.38 g/mol. Its IUPAC name is 1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene.

Molecular Properties

Compound Name1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene
PubChem CID170105051
Molecular FormulaC21H31I
Molecular Weight410.38 g/mol
Exact Mass410.15
IUPAC Name1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene
SMILESCCC1(CCCc2cc(C)cc(CCCC3(I)CC3)c2)CC1
InChIInChI=1S/C21H31I/c1-3-20(10-11-20)8-4-6-18-14-17(2)15-19(16-18)7-5-9-21(22)12-13-21/h14-16H,3-13H2,1-2H3
InChIKeyWXSLVBLZVMSCFG-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.38
LogP ≤ 56.80
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 1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene?
The IUPAC name of 1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene (CID 170105051) is 1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene.
What is the SMILES notation for 1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene?
The canonical SMILES for 1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene is CCC1(CCCc2cc(C)cc(CCCC3(I)CC3)c2)CC1.
What is the InChIKey of 1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene?
The InChIKey is WXSLVBLZVMSCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31I/c1-3-20(10-11-20)8-4-6-18-14-17(2)15-19(16-18)7-5-9-21(22)12-13-21/h14-16H,3-13H2,1-2H3.
What are the key properties of 1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene?
1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene has a molecular weight of 410.38 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene is sourced from PubChem (CID 170105051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).