5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole

C16H21N — CID 134594340

IUPAC5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole
SMILESC=CC1=CC(C2=C(C)CC(C)=N2)=C(CC)CC1
InChIInChI=1S/C16H21N/c1-5-13-7-8-14(6-2)15(10-13)16-11(3)9-12(4)17-16/h5,10H,1,6-9H2,2-4H3
InChIKeyUCKLHRCJHQPLNV-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.74
Rot. Bonds3

About 5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole

5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole (PubChem CID 134594340) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole.

Molecular Properties

Compound Name5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole
PubChem CID134594340
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole
SMILESC=CC1=CC(C2=C(C)CC(C)=N2)=C(CC)CC1
InChIInChI=1S/C16H21N/c1-5-13-7-8-14(6-2)15(10-13)16-11(3)9-12(4)17-16/h5,10H,1,6-9H2,2-4H3
InChIKeyUCKLHRCJHQPLNV-UHFFFAOYSA-N
XLogP4.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole?
The IUPAC name of 5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole (CID 134594340) is 5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole.
What is the SMILES notation for 5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole?
The canonical SMILES for 5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole is C=CC1=CC(C2=C(C)CC(C)=N2)=C(CC)CC1.
What is the InChIKey of 5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole?
The InChIKey is UCKLHRCJHQPLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-5-13-7-8-14(6-2)15(10-13)16-11(3)9-12(4)17-16/h5,10H,1,6-9H2,2-4H3.
What are the key properties of 5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole?
5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole has a molecular weight of 227.35 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethenyl-2-ethylcyclohexa-1,5-dien-1-yl)-2,4-dimethyl-3H-pyrrole is sourced from PubChem (CID 134594340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).