2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole

C32H57N — CID 173177156

IUPAC2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole
SMILESCCCCCCCCCCCC/C=C/c1cc[nH]c1/C=C/CCCCCCCCCCCC
InChIInChI=1S/C32H57N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-29-30-33-32(31)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25-30,33H,3-24H2,1-2H3/b27-25+,28-26+
InChIKeyLIWGSUUZUBVIGR-NBHCHVEOSA-N
MW455.82 g/mol
LogP11.66
Rot. Bonds24

About 2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole

2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole (PubChem CID 173177156) has the molecular formula C32H57N and a molecular weight of 455.82 g/mol. Its IUPAC name is 2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole.

Molecular Properties

Compound Name2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole
PubChem CID173177156
Molecular FormulaC32H57N
Molecular Weight455.82 g/mol
Exact Mass455.45
IUPAC Name2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole
SMILESCCCCCCCCCCCC/C=C/c1cc[nH]c1/C=C/CCCCCCCCCCCC
InChIInChI=1S/C32H57N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-29-30-33-32(31)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25-30,33H,3-24H2,1-2H3/b27-25+,28-26+
InChIKeyLIWGSUUZUBVIGR-NBHCHVEOSA-N
XLogP11.66
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.82
LogP ≤ 511.66
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

2,3-bis[(E)-docos-1-enyl]-1H-pyrrole
CID 173176733
2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole
CID 173176322
2,3-bis[(E)-tridec-1-enyl]-1H-pyrrole
CID 173177338
methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate
CID 162800600
4-hept-1-enyl-1H-indole
CID 174657587
2-[(E)-octacos-1-enyl]-1H-pyrrole
CID 173176547
2-[(E)-hexacos-1-enyl]-1H-pyrrole
CID 173177344
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
1,4-dibromo-2,5-bis(dodec-1-enyl)benzene
CID 67418150
3-oct-1-enyl-2-(3-oct-1-enylthiophen-2-yl)thiophene
CID 141188618
CID 173281821
CID 173281821
1-bromo-2-oct-1-enylbenzene
CID 54357749

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole?
The IUPAC name of 2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole (CID 173177156) is 2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole.
What is the SMILES notation for 2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole?
The canonical SMILES for 2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole is CCCCCCCCCCCC/C=C/c1cc[nH]c1/C=C/CCCCCCCCCCCC.
What is the InChIKey of 2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole?
The InChIKey is LIWGSUUZUBVIGR-NBHCHVEOSA-N. The full InChI is InChI=1S/C32H57N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-29-30-33-32(31)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h25-30,33H,3-24H2,1-2H3/b27-25+,28-26+.
What are the key properties of 2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole?
2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole has a molecular weight of 455.82 g/mol, XLogP of 11.66, 24 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole is sourced from PubChem (CID 173177156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).