3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole

C16H19N — CID 130271448

IUPAC3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole
SMILESC=C/C=C\c1c(C=C)[nH]c(/C=C\C)c1/C=C\C
InChIInChI=1S/C16H19N/c1-5-9-12-14-13(10-6-2)16(11-7-3)17-15(14)8-4/h5-12,17H,1,4H2,2-3H3/b10-6-,11-7-,12-9-
InChIKeyCUYOYRXTMPIYMB-KAFDAXIMSA-N
MW225.33 g/mol
LogP4.92
Rot. Bonds5

About 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole

3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole (PubChem CID 130271448) has the molecular formula C16H19N and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole
PubChem CID130271448
Molecular FormulaC16H19N
Molecular Weight225.33 g/mol
Exact Mass225.15
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole
SMILESC=C/C=C\c1c(C=C)[nH]c(/C=C\C)c1/C=C\C
InChIInChI=1S/C16H19N/c1-5-9-12-14-13(10-6-2)16(11-7-3)17-15(14)8-4/h5-12,17H,1,4H2,2-3H3/b10-6-,11-7-,12-9-
InChIKeyCUYOYRXTMPIYMB-KAFDAXIMSA-N
XLogP4.92
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole
CID 166734172
4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-dihydroimidazol-2-one
CID 130247435
4-[(1Z)-buta-1,3-dienyl]-2,3-bis(ethenyl)-5-methyl-1H-indole
CID 145345751
(1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol
CID 166695987
3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene
CID 135215565
3-ethenyl-2-[(Z)-prop-1-enyl]-4,5,6,7-tetrahydro-1H-indole
CID 138463811
3-[(1Z)-buta-1,3-dienyl]-1-[(Z)-but-2-en-2-yl]-4-ethenyl-2-[(Z)-prop-1-enyl]benzene
CID 174358180
(1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol
CID 166695909
ethane;2-ethenyl-4-ethyl-3-[(Z)-prop-1-enyl]-1H-pyrrole
CID 178090956
ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1,10-dihydropyrrolo[2,3-a]carbazole;methane
CID 145126089
6-[(1Z)-buta-1,3-dienyl]-3-tert-butyl-5-ethenyl-4-hydroxy-1H-pyridin-2-one
CID 134267282
3,5-bis[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-1-methylpyridin-4-one
CID 170097280

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole (CID 130271448) is 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole is C=C/C=C\c1c(C=C)[nH]c(/C=C\C)c1/C=C\C.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole?
The InChIKey is CUYOYRXTMPIYMB-KAFDAXIMSA-N. The full InChI is InChI=1S/C16H19N/c1-5-9-12-14-13(10-6-2)16(11-7-3)17-15(14)8-4/h5-12,17H,1,4H2,2-3H3/b10-6-,11-7-,12-9-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole?
3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole has a molecular weight of 225.33 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-4,5-bis[(Z)-prop-1-enyl]-1H-pyrrole is sourced from PubChem (CID 130271448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).