5-octyl-3,4-dihydro-2H-pyrrole

C12H23N — CID 15707499

IUPAC5-octyl-3,4-dihydro-2H-pyrrole
SMILESCCCCCCCCC1=NCCC1
InChIInChI=1S/C12H23N/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h2-11H2,1H3
InChIKeyVBAKBQIFLQTHMH-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.97
Rot. Bonds7

About 5-octyl-3,4-dihydro-2H-pyrrole

5-octyl-3,4-dihydro-2H-pyrrole (PubChem CID 15707499) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 5-octyl-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-octyl-3,4-dihydro-2H-pyrrole
PubChem CID15707499
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name5-octyl-3,4-dihydro-2H-pyrrole
SMILESCCCCCCCCC1=NCCC1
InChIInChI=1S/C12H23N/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h2-11H2,1H3
InChIKeyVBAKBQIFLQTHMH-UHFFFAOYSA-N
XLogP3.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.97
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-octyl-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-octyl-3,4-dihydro-2H-pyrrole (CID 15707499) is 5-octyl-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-octyl-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-octyl-3,4-dihydro-2H-pyrrole is CCCCCCCCC1=NCCC1.
What is the InChIKey of 5-octyl-3,4-dihydro-2H-pyrrole?
The InChIKey is VBAKBQIFLQTHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h2-11H2,1H3.
What are the key properties of 5-octyl-3,4-dihydro-2H-pyrrole?
5-octyl-3,4-dihydro-2H-pyrrole has a molecular weight of 181.32 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 15707499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).