2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole

C15H25N — CID 5374506

IUPAC2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole
SMILESCCC/C=C/C=C/C1=NC(CCCC)CC1
InChIInChI=1S/C15H25N/c1-3-5-7-8-9-11-15-13-12-14(16-15)10-6-4-2/h7-9,11,14H,3-6,10,12-13H2,1-2H3/b8-7+,11-9+
InChIKeyLZNGIUQKZRWWPW-MFDVASPDSA-N
MW219.37 g/mol
LogP4.69
Rot. Bonds7

About 2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole

2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole (PubChem CID 5374506) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is 2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole
PubChem CID5374506
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole
SMILESCCC/C=C/C=C/C1=NC(CCCC)CC1
InChIInChI=1S/C15H25N/c1-3-5-7-8-9-11-15-13-12-14(16-15)10-6-4-2/h7-9,11,14H,3-6,10,12-13H2,1-2H3/b8-7+,11-9+
InChIKeyLZNGIUQKZRWWPW-MFDVASPDSA-N
XLogP4.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Nigrifactin
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Lanopylin B2
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5-Methyl-4-nonadec-12-enylidene-2,3-dihydropyrrole
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2-butyl-5-hepta-1,3-dienyl-3,4-dihydro-2H-pyrrole
CID 600717
(2R)-7-butyl-2-methyl-2H-azepine
CID 134989384
5-[(E)-hept-1-enyl]-3,4-dihydro-2H-pyrrole
CID 71531028
(4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole
CID 101476035
2-butyl-5-[(E)-hept-1-enyl]-3,4-dihydro-2H-pyrrole
CID 102308509
6-Penta-1,3-dienyl-2,3,4,5-tetrahydropyridine
CID 198319

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole (CID 5374506) is 2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole is CCC/C=C/C=C/C1=NC(CCCC)CC1.
What is the InChIKey of 2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is LZNGIUQKZRWWPW-MFDVASPDSA-N. The full InChI is InChI=1S/C15H25N/c1-3-5-7-8-9-11-15-13-12-14(16-15)10-6-4-2/h7-9,11,14H,3-6,10,12-13H2,1-2H3/b8-7+,11-9+.
What are the key properties of 2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole?
2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 219.37 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 5374506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).