3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole

C20H31N — CID 134591386

IUPAC3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole
SMILESC=CC(CC1CN=C(C2=CC=C(CCC)CC2)C1)C(C)C
InChIInChI=1S/C20H31N/c1-5-7-16-8-10-19(11-9-16)20-13-17(14-21-20)12-18(6-2)15(3)4/h6,8,10,15,17-18H,2,5,7,9,11-14H2,1,3-4H3
InChIKeyJFCWKLHLSQOYAE-UHFFFAOYSA-N
MW285.48 g/mol
LogP5.74
Rot. Bonds7

About 3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole

3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole (PubChem CID 134591386) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is 3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole
PubChem CID134591386
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole
SMILESC=CC(CC1CN=C(C2=CC=C(CCC)CC2)C1)C(C)C
InChIInChI=1S/C20H31N/c1-5-7-16-8-10-19(11-9-16)20-13-17(14-21-20)12-18(6-2)15(3)4/h6,8,10,15,17-18H,2,5,7,9,11-14H2,1,3-4H3
InChIKeyJFCWKLHLSQOYAE-UHFFFAOYSA-N
XLogP5.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole (CID 134591386) is 3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole is C=CC(CC1CN=C(C2=CC=C(CCC)CC2)C1)C(C)C.
What is the InChIKey of 3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole?
The InChIKey is JFCWKLHLSQOYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N/c1-5-7-16-8-10-19(11-9-16)20-13-17(14-21-20)12-18(6-2)15(3)4/h6,8,10,15,17-18H,2,5,7,9,11-14H2,1,3-4H3.
What are the key properties of 3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole?
3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole has a molecular weight of 285.48 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 134591386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).