(Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile

C29H48N2O — CID 44604942

IUPAC(Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile
SMILESN#CCCCCCC/C=C\CCCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C29H48N2O/c30-26-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-28-24-25-29(27-32)31-28/h8,10,24-25,27,31H,1-7,9,11-23H2/b10-8-
InChIKeyRSFDDMBUDZPFDA-NTMALXAHSA-N
MW440.72 g/mol
LogP9.25
Rot. Bonds23

About (Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile

(Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile (PubChem CID 44604942) has the molecular formula C29H48N2O and a molecular weight of 440.72 g/mol. Its IUPAC name is (Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile.

Molecular Properties

Compound Name(Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile
PubChem CID44604942
Molecular FormulaC29H48N2O
Molecular Weight440.72 g/mol
Exact Mass440.38
IUPAC Name(Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile
SMILESN#CCCCCCC/C=C\CCCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C29H48N2O/c30-26-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-28-24-25-29(27-32)31-28/h8,10,24-25,27,31H,1-7,9,11-23H2/b10-8-
InChIKeyRSFDDMBUDZPFDA-NTMALXAHSA-N
XLogP9.25
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.72
LogP ≤ 59.25
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 (Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile?
The IUPAC name of (Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile (CID 44604942) is (Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile.
What is the SMILES notation for (Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile?
The canonical SMILES for (Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile is N#CCCCCCC/C=C\CCCCCCCCCCCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of (Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile?
The InChIKey is RSFDDMBUDZPFDA-NTMALXAHSA-N. The full InChI is InChI=1S/C29H48N2O/c30-26-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-28-24-25-29(27-32)31-28/h8,10,24-25,27,31H,1-7,9,11-23H2/b10-8-.
What are the key properties of (Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile?
(Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile has a molecular weight of 440.72 g/mol, XLogP of 9.25, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile is sourced from PubChem (CID 44604942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).