3-heptadec-1-enyl-2H-pyrrole

C21H37N — CID 70440191

IUPAC3-heptadec-1-enyl-2H-pyrrole
SMILESCCCCCCCCCCCCCCCC=CC1=CC=NC1
InChIInChI=1S/C21H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22-20-21/h16-19H,2-15,20H2,1H3
InChIKeyFBYZYWOQMJESCO-UHFFFAOYSA-N
MW303.53 g/mol
LogP7.03
Rot. Bonds15

About 3-heptadec-1-enyl-2H-pyrrole

3-heptadec-1-enyl-2H-pyrrole (PubChem CID 70440191) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is 3-heptadec-1-enyl-2H-pyrrole.

Molecular Properties

Compound Name3-heptadec-1-enyl-2H-pyrrole
PubChem CID70440191
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC Name3-heptadec-1-enyl-2H-pyrrole
SMILESCCCCCCCCCCCCCCCC=CC1=CC=NC1
InChIInChI=1S/C21H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22-20-21/h16-19H,2-15,20H2,1H3
InChIKeyFBYZYWOQMJESCO-UHFFFAOYSA-N
XLogP7.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 57.03
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 3-heptadec-1-enyl-2H-pyrrole?
The IUPAC name of 3-heptadec-1-enyl-2H-pyrrole (CID 70440191) is 3-heptadec-1-enyl-2H-pyrrole.
What is the SMILES notation for 3-heptadec-1-enyl-2H-pyrrole?
The canonical SMILES for 3-heptadec-1-enyl-2H-pyrrole is CCCCCCCCCCCCCCCC=CC1=CC=NC1.
What is the InChIKey of 3-heptadec-1-enyl-2H-pyrrole?
The InChIKey is FBYZYWOQMJESCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22-20-21/h16-19H,2-15,20H2,1H3.
What are the key properties of 3-heptadec-1-enyl-2H-pyrrole?
3-heptadec-1-enyl-2H-pyrrole has a molecular weight of 303.53 g/mol, XLogP of 7.03, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadec-1-enyl-2H-pyrrole is sourced from PubChem (CID 70440191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).