(4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole

C13H23N — CID 101476035

IUPAC(4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole
SMILESC/C=C1\CCN=C1CCCCCCC
InChIInChI=1S/C13H23N/c1-3-5-6-7-8-9-13-12(4-2)10-11-14-13/h4H,3,5-11H2,1-2H3/b12-4+
InChIKeyJDYNNYMQGCJLQZ-UUILKARUSA-N
MW193.33 g/mol
LogP4.14
Rot. Bonds6

About (4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole

(4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole (PubChem CID 101476035) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is (4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name(4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole
PubChem CID101476035
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name(4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole
SMILESC/C=C1\CCN=C1CCCCCCC
InChIInChI=1S/C13H23N/c1-3-5-6-7-8-9-13-12(4-2)10-11-14-13/h4H,3,5-11H2,1-2H3/b12-4+
InChIKeyJDYNNYMQGCJLQZ-UUILKARUSA-N
XLogP4.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Lanopylin B1
CID 10087332
Lanopylin A1
CID 9883534
4-Heptadecylidene-5-methyl-3,4-dihydro-2H-pyrrole
CID 71374074
5-Methyl-4-(15-methylhexadecylidene)-3,4-dihydro-2H-pyrrole
CID 71374075
Lanopylin B2
CID 11279421
Lanopylin A2
CID 11427950
(4Z)-5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole
CID 20732637
5-Methyl-4-nonadec-12-enylidene-2,3-dihydropyrrole
CID 72781473
5-Methyl-4-(17-methyloctadec-12-enylidene)-2,3-dihydropyrrole
CID 72957572
Koreenceine A
CID 146683591
5-Ethyl-4-(propan-2-ylidene)-3,4-dihydro-2H-pyrrole
CID 13272518
Azabicyclononene
CID 67125311

Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole?
The IUPAC name of (4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole (CID 101476035) is (4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole.
What is the SMILES notation for (4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole?
The canonical SMILES for (4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole is C/C=C1\CCN=C1CCCCCCC.
What is the InChIKey of (4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole?
The InChIKey is JDYNNYMQGCJLQZ-UUILKARUSA-N. The full InChI is InChI=1S/C13H23N/c1-3-5-6-7-8-9-13-12(4-2)10-11-14-13/h4H,3,5-11H2,1-2H3/b12-4+.
What are the key properties of (4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole?
(4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole has a molecular weight of 193.33 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole is sourced from PubChem (CID 101476035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).