(4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole

C24H43N — CID 11427950

IUPAC(4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole
SMILESCC1=NCC/C1=C\CCCCCCCCCC/C=C\CCCC(C)C
InChIInChI=1S/C24H43N/c1-22(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-24-20-21-25-23(24)3/h10,12,19,22H,4-9,11,13-18,20-21H2,1-3H3/b12-10-,24-19+
InChIKeySHGBXBWAMDQWFA-XKZRXXLSSA-N
MW345.62 g/mol
LogP8.06
Rot. Bonds15

About (4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole

(4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole (PubChem CID 11427950) has the molecular formula C24H43N and a molecular weight of 345.62 g/mol. Its IUPAC name is (4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole.

Molecular Properties

Compound Name(4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole
PubChem CID11427950
Molecular FormulaC24H43N
Molecular Weight345.62 g/mol
Exact Mass345.34
IUPAC Name(4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole
SMILESCC1=NCC/C1=C\CCCCCCCCCC/C=C\CCCC(C)C
InChIInChI=1S/C24H43N/c1-22(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-24-20-21-25-23(24)3/h10,12,19,22H,4-9,11,13-18,20-21H2,1-3H3/b12-10-,24-19+
InChIKeySHGBXBWAMDQWFA-XKZRXXLSSA-N
XLogP8.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.62
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole?
The IUPAC name of (4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole (CID 11427950) is (4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole.
What is the SMILES notation for (4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole?
The canonical SMILES for (4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole is CC1=NCC/C1=C\CCCCCCCCCC/C=C\CCCC(C)C.
What is the InChIKey of (4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole?
The InChIKey is SHGBXBWAMDQWFA-XKZRXXLSSA-N. The full InChI is InChI=1S/C24H43N/c1-22(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-24-20-21-25-23(24)3/h10,12,19,22H,4-9,11,13-18,20-21H2,1-3H3/b12-10-,24-19+.
What are the key properties of (4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole?
(4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole has a molecular weight of 345.62 g/mol, XLogP of 8.06, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-4-[(Z)-17-methyloctadec-12-enylidene]-2,3-dihydropyrrole is sourced from PubChem (CID 11427950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).