1-methyl-4-pentadecylpyrrole-2-carbaldehyde

C21H37NO — CID 20503632

IUPAC1-methyl-4-pentadecylpyrrole-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCc1cc(C=O)n(C)c1
InChIInChI=1S/C21H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(19-23)22(2)18-20/h17-19H,3-16H2,1-2H3
InChIKeyYFNVBPKQRMQJRL-UHFFFAOYSA-N
MW319.53 g/mol
LogP6.47
Rot. Bonds15

About 1-methyl-4-pentadecylpyrrole-2-carbaldehyde

1-methyl-4-pentadecylpyrrole-2-carbaldehyde (PubChem CID 20503632) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 1-methyl-4-pentadecylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-4-pentadecylpyrrole-2-carbaldehyde
PubChem CID20503632
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name1-methyl-4-pentadecylpyrrole-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCc1cc(C=O)n(C)c1
InChIInChI=1S/C21H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(19-23)22(2)18-20/h17-19H,3-16H2,1-2H3
InChIKeyYFNVBPKQRMQJRL-UHFFFAOYSA-N
XLogP6.47
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
2-(4-dodecylphenyl)acetaldehyde
CID 175020639
2-heptyl-5-methylpyrazole-3-carbaldehyde
CID 139675296
2-hexyl-5-methylpyrazole-3-carbaldehyde
CID 139675232
2-hydroxy-4-pentadecylbenzaldehyde
CID 3270829
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
1-methyl-3-tricosylpyrrole
CID 68544519
ethane;4-pentylbenzaldehyde
CID 143882863
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
2,4-dipentylbenzaldehyde
CID 19008550
formamide;hexadecylbenzene;propane
CID 162756092

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pentadecylpyrrole-2-carbaldehyde?
The IUPAC name of 1-methyl-4-pentadecylpyrrole-2-carbaldehyde (CID 20503632) is 1-methyl-4-pentadecylpyrrole-2-carbaldehyde.
What is the SMILES notation for 1-methyl-4-pentadecylpyrrole-2-carbaldehyde?
The canonical SMILES for 1-methyl-4-pentadecylpyrrole-2-carbaldehyde is CCCCCCCCCCCCCCCc1cc(C=O)n(C)c1.
What is the InChIKey of 1-methyl-4-pentadecylpyrrole-2-carbaldehyde?
The InChIKey is YFNVBPKQRMQJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(19-23)22(2)18-20/h17-19H,3-16H2,1-2H3.
What are the key properties of 1-methyl-4-pentadecylpyrrole-2-carbaldehyde?
1-methyl-4-pentadecylpyrrole-2-carbaldehyde has a molecular weight of 319.53 g/mol, XLogP of 6.47, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pentadecylpyrrole-2-carbaldehyde is sourced from PubChem (CID 20503632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).