2-[(E)-hexacos-1-enyl]-1H-pyrrole

C30H55N — CID 173177344

IUPAC2-[(E)-hexacos-1-enyl]-1H-pyrrole
SMILESCCCCCCCCCCCCCCCCCCCCCCCC/C=C/c1ccc[nH]1
InChIInChI=1S/C30H55N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30-28-26-29-31-30/h25-29,31H,2-24H2,1H3/b27-25+
InChIKeyXODACTGNSQDTED-IMVLJIQESA-N
MW429.78 g/mol
LogP11.02
Rot. Bonds24

About 2-[(E)-hexacos-1-enyl]-1H-pyrrole

2-[(E)-hexacos-1-enyl]-1H-pyrrole (PubChem CID 173177344) has the molecular formula C30H55N and a molecular weight of 429.78 g/mol. Its IUPAC name is 2-[(E)-hexacos-1-enyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[(E)-hexacos-1-enyl]-1H-pyrrole
PubChem CID173177344
Molecular FormulaC30H55N
Molecular Weight429.78 g/mol
Exact Mass429.43
IUPAC Name2-[(E)-hexacos-1-enyl]-1H-pyrrole
SMILESCCCCCCCCCCCCCCCCCCCCCCCC/C=C/c1ccc[nH]1
InChIInChI=1S/C30H55N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30-28-26-29-31-30/h25-29,31H,2-24H2,1H3/b27-25+
InChIKeyXODACTGNSQDTED-IMVLJIQESA-N
XLogP11.02
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.78
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-octacos-1-enyl]-1H-pyrrole
CID 173176547
(E)-4-(1H-pyrrol-2-yl)but-3-en-1-amine
CID 83694258
4-hept-1-enyl-1H-indole
CID 174657587
2,3-bis[(E)-docos-1-enyl]-1H-pyrrole
CID 173176733
2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole
CID 173177156
2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole
CID 173176322
2,3-bis[(E)-tridec-1-enyl]-1H-pyrrole
CID 173177338
2-[(E)-dec-1-enyl]-1H-indole
CID 118043504
[(E)-octadec-1-enyl]benzene
CID 22722345
(Z)-3-(1H-pyrrol-2-yl)prop-2-en-1-ol
CID 55287867
2-henicosyl-1H-pyrrole
CID 173176320
2-hexacosyl-1H-pyrrole
CID 173177329

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hexacos-1-enyl]-1H-pyrrole?
The IUPAC name of 2-[(E)-hexacos-1-enyl]-1H-pyrrole (CID 173177344) is 2-[(E)-hexacos-1-enyl]-1H-pyrrole.
What is the SMILES notation for 2-[(E)-hexacos-1-enyl]-1H-pyrrole?
The canonical SMILES for 2-[(E)-hexacos-1-enyl]-1H-pyrrole is CCCCCCCCCCCCCCCCCCCCCCCC/C=C/c1ccc[nH]1.
What is the InChIKey of 2-[(E)-hexacos-1-enyl]-1H-pyrrole?
The InChIKey is XODACTGNSQDTED-IMVLJIQESA-N. The full InChI is InChI=1S/C30H55N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30-28-26-29-31-30/h25-29,31H,2-24H2,1H3/b27-25+.
What are the key properties of 2-[(E)-hexacos-1-enyl]-1H-pyrrole?
2-[(E)-hexacos-1-enyl]-1H-pyrrole has a molecular weight of 429.78 g/mol, XLogP of 11.02, 24 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hexacos-1-enyl]-1H-pyrrole is sourced from PubChem (CID 173177344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).