5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole

C22H41N — CID 71374075

IUPAC5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole
SMILESCC1=NCCC1=CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C22H41N/c1-20(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-19-23-21(22)3/h17,20H,4-16,18-19H2,1-3H3
InChIKeyLOFBKLMVNCIQGF-UHFFFAOYSA-N
MW319.58 g/mol
LogP7.50
Rot. Bonds14

About 5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole

5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole (PubChem CID 71374075) has the molecular formula C22H41N and a molecular weight of 319.58 g/mol. Its IUPAC name is 5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole.

Molecular Properties

Compound Name5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole
PubChem CID71374075
Molecular FormulaC22H41N
Molecular Weight319.58 g/mol
Exact Mass319.32
IUPAC Name5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole
SMILESCC1=NCCC1=CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C22H41N/c1-20(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-19-23-21(22)3/h17,20H,4-16,18-19H2,1-3H3
InChIKeyLOFBKLMVNCIQGF-UHFFFAOYSA-N
XLogP7.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.58
LogP ≤ 57.50
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 5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole?
The IUPAC name of 5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole (CID 71374075) is 5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole.
What is the SMILES notation for 5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole?
The canonical SMILES for 5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole is CC1=NCCC1=CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole?
The InChIKey is LOFBKLMVNCIQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N/c1-20(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-19-23-21(22)3/h17,20H,4-16,18-19H2,1-3H3.
What are the key properties of 5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole?
5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole has a molecular weight of 319.58 g/mol, XLogP of 7.50, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole is sourced from PubChem (CID 71374075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).