22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile

C27H44N2O — CID 75079686

IUPAC22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile
SMILESN#CCCCCCCC=CCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C27H44N2O/c28-24-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-26-22-23-27(25-30)29-26/h6,8,22-23,25,29H,1-5,7,9-21H2
InChIKeyXFWLNFUSRURWSG-UHFFFAOYSA-N
MW412.66 g/mol
LogP8.47
Rot. Bonds21

About 22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile

22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile (PubChem CID 75079686) has the molecular formula C27H44N2O and a molecular weight of 412.66 g/mol. Its IUPAC name is 22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile.

Molecular Properties

Compound Name22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile
PubChem CID75079686
Molecular FormulaC27H44N2O
Molecular Weight412.66 g/mol
Exact Mass412.35
IUPAC Name22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile
SMILESN#CCCCCCCC=CCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C27H44N2O/c28-24-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-26-22-23-27(25-30)29-26/h6,8,22-23,25,29H,1-5,7,9-21H2
InChIKeyXFWLNFUSRURWSG-UHFFFAOYSA-N
XLogP8.47
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile
CID 44604942
(6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile
CID 46186992
19-(5-formyl-1H-pyrrol-2-yl)nonadecanenitrile
CID 44604946
16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile
CID 44604945
5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde
CID 44605147
5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde
CID 11153371
5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde
CID 72971577
5-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenyl]-1H-pyrrole-2-carbaldehyde
CID 10765248
5-octadecyl-1H-pyrrole-2-carbaldehyde
CID 10360349
5-[5-(4-hydroxyphenyl)-1H-pyrrol-2-yl]pentanenitrile
CID 57254467
20-oxoicosanenitrile
CID 54108861
(E)-dodec-8-enenitrile
CID 101282237

Frequently Asked Questions

What is the IUPAC name of 22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile?
The IUPAC name of 22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile (CID 75079686) is 22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile.
What is the SMILES notation for 22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile?
The canonical SMILES for 22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile is N#CCCCCCCC=CCCCCCCCCCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of 22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile?
The InChIKey is XFWLNFUSRURWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O/c28-24-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-26-22-23-27(25-30)29-26/h6,8,22-23,25,29H,1-5,7,9-21H2.
What are the key properties of 22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile?
22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile has a molecular weight of 412.66 g/mol, XLogP of 8.47, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile is sourced from PubChem (CID 75079686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).