5-hexadecyl-1H-pyrrole-2-carbaldehyde

C21H37NO — CID 13451138

IUPAC5-hexadecyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(19-23)22-20/h17-19,22H,2-16H2,1H3
InChIKeyGBHBQLGAMKIGDE-UHFFFAOYSA-N
MW319.53 g/mol
LogP6.85
Rot. Bonds16

About 5-hexadecyl-1H-pyrrole-2-carbaldehyde

5-hexadecyl-1H-pyrrole-2-carbaldehyde (PubChem CID 13451138) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 5-hexadecyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-hexadecyl-1H-pyrrole-2-carbaldehyde
PubChem CID13451138
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name5-hexadecyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(19-23)22-20/h17-19,22H,2-16H2,1H3
InChIKeyGBHBQLGAMKIGDE-UHFFFAOYSA-N
XLogP6.85
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

5-Methyl-2-formylpyrrole
CID 14508
Ethanone, 1-(5-methyl-1H-pyrrol-2-yl)-
CID 13220327
5-Phenyl-1H-pyrrole-2-carbaldehyde
CID 598782
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(5-methyl-1H-pyrrol-2-yl)formamido]butanamide
CID 25093411
Mycalenitrile 5
CID 44604734
Mycalenitrile-6
CID 44604735
Mycalenitrile 7
CID 44604736
Mycalenitrile 8
CID 44604940
Mycalenitrile 13
CID 44604945
Mycalazal 14
CID 44605144
3,5-Dimethyl-1H-pyrrole-2-carbaldehyde
CID 270465
1H-pyrrole-2,5-dicarbaldehyde
CID 2724957

Frequently Asked Questions

What is the IUPAC name of 5-hexadecyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-hexadecyl-1H-pyrrole-2-carbaldehyde (CID 13451138) is 5-hexadecyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-hexadecyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-hexadecyl-1H-pyrrole-2-carbaldehyde is CCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of 5-hexadecyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is GBHBQLGAMKIGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(19-23)22-20/h17-19,22H,2-16H2,1H3.
What are the key properties of 5-hexadecyl-1H-pyrrole-2-carbaldehyde?
5-hexadecyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 319.53 g/mol, XLogP of 6.85, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadecyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 13451138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).