5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde

C22H35NO2 — CID 171138344

IUPAC5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde
SMILESCCCCCCCCC=CCCCCCCc1c[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)
InChIKeyFCYXLLCAEPQMKF-UHFFFAOYSA-N
MW345.53 g/mol
LogP5.99
Rot. Bonds15

About 5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde

5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 171138344) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde
PubChem CID171138344
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde
SMILESCCCCCCCCC=CCCCCCCc1c[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)
InChIKeyFCYXLLCAEPQMKF-UHFFFAOYSA-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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Related Compounds

3,4-dihexyl-1H-pyrrole
CID 67204335
3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde
CID 101174824
2,3-difluoro-4-heptylbenzaldehyde;2,3-difluoro-4-pentylbenzaldehyde;2,3-difluoro-4-propylbenzaldehyde;4-ethyl-2,3-difluorobenzaldehyde
CID 159912257
nonacos-7-ene
CID 71381021
(Z)-triacont-9-ene
CID 57484178
hexacont-21-ene
CID 54293076
pentacos-9-ene
CID 25201650
(Z)-heptadec-8-ene
CID 5352243
(E)-nonacos-10-ene
CID 14367300
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169

Frequently Asked Questions

What is the IUPAC name of 5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde (CID 171138344) is 5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde is CCCCCCCCC=CCCCCCCc1c[nH]cc(C=O)c1=O.
What is the InChIKey of 5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is FCYXLLCAEPQMKF-UHFFFAOYSA-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).
What are the key properties of 5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde?
5-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-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 171138344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).