5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole

C16H27N — CID 138747681

IUPAC5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole
SMILESC=CC1=CCC(C(CC(C)C)CC(C)(C)C)=N1
InChIInChI=1S/C16H27N/c1-7-14-8-9-15(17-14)13(10-12(2)3)11-16(4,5)6/h7-8,12-13H,1,9-11H2,2-6H3
InChIKeyREAOEJWNFVOFFG-UHFFFAOYSA-N
MW233.40 g/mol
LogP5.00
Rot. Bonds5

About 5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole

5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole (PubChem CID 138747681) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole.

Molecular Properties

Compound Name5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole
PubChem CID138747681
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole
SMILESC=CC1=CCC(C(CC(C)C)CC(C)(C)C)=N1
InChIInChI=1S/C16H27N/c1-7-14-8-9-15(17-14)13(10-12(2)3)11-16(4,5)6/h7-8,12-13H,1,9-11H2,2-6H3
InChIKeyREAOEJWNFVOFFG-UHFFFAOYSA-N
XLogP5.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole?
The IUPAC name of 5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole (CID 138747681) is 5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole.
What is the SMILES notation for 5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole?
The canonical SMILES for 5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole is C=CC1=CCC(C(CC(C)C)CC(C)(C)C)=N1.
What is the InChIKey of 5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole?
The InChIKey is REAOEJWNFVOFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-7-14-8-9-15(17-14)13(10-12(2)3)11-16(4,5)6/h7-8,12-13H,1,9-11H2,2-6H3.
What are the key properties of 5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole?
5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole has a molecular weight of 233.40 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole is sourced from PubChem (CID 138747681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).