(6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile

C27H42N2O — CID 44604736

IUPAC(6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile
SMILESN#CCCCC/C=C\C/C=C\CCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C27H42N2O/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/h4,6,10,12,22-23,25,29H,1-3,5,7-9,11,13-21H2/b6-4-,12-10-
InChIKeyKRMYZGQJGRVDGO-OHPMOLHNSA-N
MW410.65 g/mol
LogP8.25
Rot. Bonds20

About (6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile

(6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile (PubChem CID 44604736) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is (6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile.

Molecular Properties

Compound Name(6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile
PubChem CID44604736
Molecular FormulaC27H42N2O
Molecular Weight410.65 g/mol
Exact Mass410.33
IUPAC Name(6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile
SMILESN#CCCCC/C=C\C/C=C\CCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C27H42N2O/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/h4,6,10,12,22-23,25,29H,1-3,5,7-9,11,13-21H2/b6-4-,12-10-
InChIKeyKRMYZGQJGRVDGO-OHPMOLHNSA-N
XLogP8.25
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 58.25
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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Frequently Asked Questions

What is the IUPAC name of (6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile?
The IUPAC name of (6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile (CID 44604736) is (6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile.
What is the SMILES notation for (6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile?
The canonical SMILES for (6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile is N#CCCCC/C=C\C/C=C\CCCCCCCCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of (6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile?
The InChIKey is KRMYZGQJGRVDGO-OHPMOLHNSA-N. The full InChI is InChI=1S/C27H42N2O/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/h4,6,10,12,22-23,25,29H,1-3,5,7-9,11,13-21H2/b6-4-,12-10-.
What are the key properties of (6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile?
(6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile has a molecular weight of 410.65 g/mol, XLogP of 8.25, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z)-22-(5-formyl-1H-pyrrol-2-yl)docosa-6,9-dienenitrile is sourced from PubChem (CID 44604736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).