3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole

C19H31N — CID 166944767

IUPAC3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole
SMILESC=CC1=C(/C=C(CCC)/C(=C/CC)CCC)CN(C)C1
InChIInChI=1S/C19H31N/c1-6-10-17(11-7-2)18(12-8-3)13-19-15-20(5)14-16(19)9-4/h9-10,13H,4,6-8,11-12,14-15H2,1-3,5H3/b17-10+,18-13+
InChIKeyGDYMQFWAXASPCE-YAUBYZHOSA-N
MW273.46 g/mol
LogP5.28
Rot. Bonds8

About 3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole

3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole (PubChem CID 166944767) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole
PubChem CID166944767
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole
SMILESC=CC1=C(/C=C(CCC)/C(=C/CC)CCC)CN(C)C1
InChIInChI=1S/C19H31N/c1-6-10-17(11-7-2)18(12-8-3)13-19-15-20(5)14-16(19)9-4/h9-10,13H,4,6-8,11-12,14-15H2,1-3,5H3/b17-10+,18-13+
InChIKeyGDYMQFWAXASPCE-YAUBYZHOSA-N
XLogP5.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole?
The IUPAC name of 3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole (CID 166944767) is 3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole.
What is the SMILES notation for 3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole?
The canonical SMILES for 3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole is C=CC1=C(/C=C(CCC)/C(=C/CC)CCC)CN(C)C1.
What is the InChIKey of 3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole?
The InChIKey is GDYMQFWAXASPCE-YAUBYZHOSA-N. The full InChI is InChI=1S/C19H31N/c1-6-10-17(11-7-2)18(12-8-3)13-19-15-20(5)14-16(19)9-4/h9-10,13H,4,6-8,11-12,14-15H2,1-3,5H3/b17-10+,18-13+.
What are the key properties of 3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole?
3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole has a molecular weight of 273.46 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-2,3-dipropylhexa-1,3-dienyl]-4-ethenyl-1-methyl-2,5-dihydropyrrole is sourced from PubChem (CID 166944767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).