5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde

C22H35NO2 — CID 125126291

IUPAC5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde
SMILESCCCCCCCC/C=C\CCCCCCc1c[nH]cc(C=O)c1=O
InChIInChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-23-18-21(19-24)22(20)25/h9-10,17-19H,2-8,11-16H2,1H3,(H,23,25)/b10-9-
InChIKeyFCYXLLCAEPQMKF-KTKRTIGZSA-N
MW345.53 g/mol
LogP5.99
Rot. Bonds15

About 5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde

5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 125126291) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde
PubChem CID125126291
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde
SMILESCCCCCCCC/C=C\CCCCCCc1c[nH]cc(C=O)c1=O
InChIInChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-23-18-21(19-24)22(20)25/h9-10,17-19H,2-8,11-16H2,1H3,(H,23,25)/b10-9-
InChIKeyFCYXLLCAEPQMKF-KTKRTIGZSA-N
XLogP5.99
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.99
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 5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde (CID 125126291) is 5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde is CCCCCCCC/C=C\CCCCCCc1c[nH]cc(C=O)c1=O.
What is the InChIKey of 5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is FCYXLLCAEPQMKF-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-23-18-21(19-24)22(20)25/h9-10,17-19H,2-8,11-16H2,1H3,(H,23,25)/b10-9-.
What are the key properties of 5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde?
5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde has a molecular weight of 345.53 g/mol, XLogP of 5.99, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 125126291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).