(4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole

C22H41N — CID 10087332

IUPAC(4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole
SMILESCCCCCCCCCCCCCCCC/C=C1\CCN=C1C
InChIInChI=1S/C22H41N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23-21(22)2/h18H,3-17,19-20H2,1-2H3/b22-18+
InChIKeyYTIMJDBYTSJTGL-RELWKKBWSA-N
MW319.58 g/mol
LogP7.65
Rot. Bonds15

About (4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole

(4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole (PubChem CID 10087332) has the molecular formula C22H41N and a molecular weight of 319.58 g/mol. Its IUPAC name is (4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name(4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole
PubChem CID10087332
Molecular FormulaC22H41N
Molecular Weight319.58 g/mol
Exact Mass319.32
IUPAC Name(4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole
SMILESCCCCCCCCCCCCCCCC/C=C1\CCN=C1C
InChIInChI=1S/C22H41N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23-21(22)2/h18H,3-17,19-20H2,1-2H3/b22-18+
InChIKeyYTIMJDBYTSJTGL-RELWKKBWSA-N
XLogP7.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.58
LogP ≤ 57.65
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole?
The IUPAC name of (4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole (CID 10087332) is (4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole.
What is the SMILES notation for (4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole?
The canonical SMILES for (4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole is CCCCCCCCCCCCCCCC/C=C1\CCN=C1C.
What is the InChIKey of (4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole?
The InChIKey is YTIMJDBYTSJTGL-RELWKKBWSA-N. The full InChI is InChI=1S/C22H41N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23-21(22)2/h18H,3-17,19-20H2,1-2H3/b22-18+.
What are the key properties of (4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole?
(4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole has a molecular weight of 319.58 g/mol, XLogP of 7.65, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-heptadecylidene-5-methyl-2,3-dihydropyrrole is sourced from PubChem (CID 10087332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).