5-octadecyl-1H-pyrrole-2-carbaldehyde

C23H41NO — CID 10360349

IUPAC5-octadecyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23(21-25)24-22/h19-21,24H,2-18H2,1H3
InChIKeyRBKKNYWAAPVHEG-UHFFFAOYSA-N
MW347.59 g/mol
LogP7.63
Rot. Bonds18

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

5-octadecyl-1H-pyrrole-2-carbaldehyde (PubChem CID 10360349) has the molecular formula C23H41NO and a molecular weight of 347.59 g/mol. Its IUPAC name is 5-octadecyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-octadecyl-1H-pyrrole-2-carbaldehyde
PubChem CID10360349
Molecular FormulaC23H41NO
Molecular Weight347.59 g/mol
Exact Mass347.32
IUPAC Name5-octadecyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23(21-25)24-22/h19-21,24H,2-18H2,1H3
InChIKeyRBKKNYWAAPVHEG-UHFFFAOYSA-N
XLogP7.63
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 57.63
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-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde
CID 11153371
5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde
CID 72971577
5-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenyl]-1H-pyrrole-2-carbaldehyde
CID 10765248
19-(5-formyl-1H-pyrrol-2-yl)nonadecanenitrile
CID 44604946
16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile
CID 44604945
5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde
CID 44605147
22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile
CID 75079686
(Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile
CID 44604942
(6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile
CID 46186992
5-hexyl-1H-pyrrol-2-ol;hydrate
CID 141136224
(2Z)-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrol-3-one
CID 10714765
2-henicosyl-1H-pyrrole
CID 173176320

Frequently Asked Questions

What is the IUPAC name of 5-octadecyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-octadecyl-1H-pyrrole-2-carbaldehyde (CID 10360349) is 5-octadecyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-octadecyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-octadecyl-1H-pyrrole-2-carbaldehyde is CCCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of 5-octadecyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is RBKKNYWAAPVHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23(21-25)24-22/h19-21,24H,2-18H2,1H3.
What are the key properties of 5-octadecyl-1H-pyrrole-2-carbaldehyde?
5-octadecyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 347.59 g/mol, XLogP of 7.63, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octadecyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 10360349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).