(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole

C18H33N — CID 162967188

IUPAC(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole
SMILESCCCCCCC/C=C\CCCC[C@H]1CCN=C1C
InChIInChI=1S/C18H33N/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19-17(18)2/h9-10,18H,3-8,11-16H2,1-2H3/b10-9-/t18-/m0/s1
InChIKeyLBJVZZRIPHSKNP-LPADLIQXSA-N
MW263.47 g/mol
LogP5.94
Rot. Bonds11

About (4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole

(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole (PubChem CID 162967188) has the molecular formula C18H33N and a molecular weight of 263.47 g/mol. Its IUPAC name is (4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole
PubChem CID162967188
Molecular FormulaC18H33N
Molecular Weight263.47 g/mol
Exact Mass263.26
IUPAC Name(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole
SMILESCCCCCCC/C=C\CCCC[C@H]1CCN=C1C
InChIInChI=1S/C18H33N/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19-17(18)2/h9-10,18H,3-8,11-16H2,1-2H3/b10-9-/t18-/m0/s1
InChIKeyLBJVZZRIPHSKNP-LPADLIQXSA-N
XLogP5.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.47
LogP ≤ 55.94
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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Related Compounds

Lanopylin A1
CID 9883534
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
(E)-N-[(4R)-2,7-dimethyloctan-4-yl]-3-fluoro-3-methylhex-4-en-2-imine
CID 170616648
(4Z,9Z)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
CID 11298264
5-Methyl-4-methylidene-3-(14-methylpentadecyl)-2,3-dihydropyrrole
CID 90906145
3-Hexadecyl-5-methyl-4-methylidene-2,3-dihydropyrrole
CID 91530706
(3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
CID 102274163

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of (4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole (CID 162967188) is (4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole is CCCCCCC/C=C\CCCC[C@H]1CCN=C1C.
What is the InChIKey of (4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is LBJVZZRIPHSKNP-LPADLIQXSA-N. The full InChI is InChI=1S/C18H33N/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19-17(18)2/h9-10,18H,3-8,11-16H2,1-2H3/b10-9-/t18-/m0/s1.
What are the key properties of (4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole?
(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 263.47 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 162967188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).