3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole

C22H41N — CID 91530706

IUPAC3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole
SMILESC=C1C(C)=NCC1CCCCCCCCCCCCCCCC
InChIInChI=1S/C22H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23-21(3)20(22)2/h22H,2,4-19H2,1,3H3
InChIKeySMVKVZUYYHJKEF-UHFFFAOYSA-N
MW319.58 g/mol
LogP7.50
Rot. Bonds15

About 3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole

3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole (PubChem CID 91530706) has the molecular formula C22H41N and a molecular weight of 319.58 g/mol. Its IUPAC name is 3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole.

Molecular Properties

Compound Name3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole
PubChem CID91530706
Molecular FormulaC22H41N
Molecular Weight319.58 g/mol
Exact Mass319.32
IUPAC Name3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole
SMILESC=C1C(C)=NCC1CCCCCCCCCCCCCCCC
InChIInChI=1S/C22H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23-21(3)20(22)2/h22H,2,4-19H2,1,3H3
InChIKeySMVKVZUYYHJKEF-UHFFFAOYSA-N
XLogP7.50
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 ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lanopylin A1
CID 9883534
5-Methyl-4-(15-methylhexadecylidene)-3,4-dihydro-2H-pyrrole
CID 71374075
Lanopylin A2
CID 11427950
(4Z)-5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole
CID 20732637
5-Methyl-4-(17-methyloctadec-12-enylidene)-2,3-dihydropyrrole
CID 72957572
5-Methyl-4-methylidene-3-(14-methylpentadecyl)-2,3-dihydropyrrole
CID 90906145
5-hept-1-en-4-yl-3,4-dihydro-2H-pyrrole
CID 134864048
(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole
CID 162967188
(4S)-5-methyl-4-[(Z)-pentadec-7-enyl]-3,4-dihydro-2H-pyrrole
CID 163028765
3,4-Dihydro-5-methyl-4-[(7Z)-pentadecenyl]-2H-pyrrole
CID 5369018
6-ethyl-N-[5-(6-ethylnon-8-en-3-ylideneamino)pentyl]non-8-en-3-imine
CID 54204866
2,2,4-trimethyl-6-prop-1-en-2-yl-4,5-dihydro-3H-pyridine
CID 59017032

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole?
The IUPAC name of 3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole (CID 91530706) is 3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole.
What is the SMILES notation for 3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole?
The canonical SMILES for 3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole is C=C1C(C)=NCC1CCCCCCCCCCCCCCCC.
What is the InChIKey of 3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole?
The InChIKey is SMVKVZUYYHJKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23-21(3)20(22)2/h22H,2,4-19H2,1,3H3.
What are the key properties of 3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole?
3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole has a molecular weight of 319.58 g/mol, XLogP of 7.50, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole is sourced from PubChem (CID 91530706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).