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

C48H89N — CID 173176733

IUPAC2,3-bis[(E)-docos-1-enyl]-1H-pyrrole
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/c1cc[nH]c1/C=C/CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H89N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-45-46-49-48(47)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-46,49H,3-40H2,1-2H3/b43-41+,44-42+
InChIKeyMFPYUUIDXZXCGW-CHQNLTHESA-N
MW680.25 g/mol
LogP17.90
Rot. Bonds40

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

2,3-bis[(E)-docos-1-enyl]-1H-pyrrole (PubChem CID 173176733) has the molecular formula C48H89N and a molecular weight of 680.25 g/mol. Its IUPAC name is 2,3-bis[(E)-docos-1-enyl]-1H-pyrrole.

Molecular Properties

Compound Name2,3-bis[(E)-docos-1-enyl]-1H-pyrrole
PubChem CID173176733
Molecular FormulaC48H89N
Molecular Weight680.25 g/mol
Exact Mass679.70
IUPAC Name2,3-bis[(E)-docos-1-enyl]-1H-pyrrole
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/c1cc[nH]c1/C=C/CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H89N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-45-46-49-48(47)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-46,49H,3-40H2,1-2H3/b43-41+,44-42+
InChIKeyMFPYUUIDXZXCGW-CHQNLTHESA-N
XLogP17.90
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.25
LogP ≤ 517.90
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)-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
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)-docos-1-enyl]-1H-pyrrole?
The IUPAC name of 2,3-bis[(E)-docos-1-enyl]-1H-pyrrole (CID 173176733) is 2,3-bis[(E)-docos-1-enyl]-1H-pyrrole.
What is the SMILES notation for 2,3-bis[(E)-docos-1-enyl]-1H-pyrrole?
The canonical SMILES for 2,3-bis[(E)-docos-1-enyl]-1H-pyrrole is CCCCCCCCCCCCCCCCCCCC/C=C/c1cc[nH]c1/C=C/CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-bis[(E)-docos-1-enyl]-1H-pyrrole?
The InChIKey is MFPYUUIDXZXCGW-CHQNLTHESA-N. The full InChI is InChI=1S/C48H89N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-45-46-49-48(47)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-46,49H,3-40H2,1-2H3/b43-41+,44-42+.
What are the key properties of 2,3-bis[(E)-docos-1-enyl]-1H-pyrrole?
2,3-bis[(E)-docos-1-enyl]-1H-pyrrole has a molecular weight of 680.25 g/mol, XLogP of 17.90, 40 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(E)-docos-1-enyl]-1H-pyrrole is sourced from PubChem (CID 173176733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).