(6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile

C25H38N2O — CID 44604735

IUPAC(6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile
SMILESN#CCCCC/C=C\C/C=C\CCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C25H38N2O/c26-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-20-21-25(23-28)27-24/h2,4,8,10,20-21,23,27H,1,3,5-7,9,11-19H2/b4-2-,10-8-
InChIKeyZAQUCOXNPKIVGV-VBFFHFTGSA-N
MW382.59 g/mol
LogP7.47
Rot. Bonds18

About (6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile

(6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile (PubChem CID 44604735) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is (6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile.

Molecular Properties

Compound Name(6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile
PubChem CID44604735
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name(6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile
SMILESN#CCCCC/C=C\C/C=C\CCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C25H38N2O/c26-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-20-21-25(23-28)27-24/h2,4,8,10,20-21,23,27H,1,3,5-7,9,11-19H2/b4-2-,10-8-
InChIKeyZAQUCOXNPKIVGV-VBFFHFTGSA-N
XLogP7.47
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.47
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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Frequently Asked Questions

What is the IUPAC name of (6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile?
The IUPAC name of (6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile (CID 44604735) is (6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile.
What is the SMILES notation for (6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile?
The canonical SMILES for (6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile is N#CCCCC/C=C\C/C=C\CCCCCCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of (6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile?
The InChIKey is ZAQUCOXNPKIVGV-VBFFHFTGSA-N. The full InChI is InChI=1S/C25H38N2O/c26-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-20-21-25(23-28)27-24/h2,4,8,10,20-21,23,27H,1,3,5-7,9,11-19H2/b4-2-,10-8-.
What are the key properties of (6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile?
(6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile has a molecular weight of 382.59 g/mol, XLogP of 7.47, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z)-20-(5-formyl-1H-pyrrol-2-yl)icosa-6,9-dienenitrile is sourced from PubChem (CID 44604735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).