3-docosyl-1H-pyrrole-2-carbaldehyde

C27H49NO — CID 163030493

IUPAC3-docosyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C=O
InChIInChI=1S/C27H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-24-28-27(26)25-29/h23-25,28H,2-22H2,1H3
InChIKeyBCEGDCBSYBIHTA-UHFFFAOYSA-N
MW403.70 g/mol
LogP9.19
Rot. Bonds22

About 3-docosyl-1H-pyrrole-2-carbaldehyde

3-docosyl-1H-pyrrole-2-carbaldehyde (PubChem CID 163030493) has the molecular formula C27H49NO and a molecular weight of 403.70 g/mol. Its IUPAC name is 3-docosyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-docosyl-1H-pyrrole-2-carbaldehyde
PubChem CID163030493
Molecular FormulaC27H49NO
Molecular Weight403.70 g/mol
Exact Mass403.38
IUPAC Name3-docosyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C=O
InChIInChI=1S/C27H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-24-28-27(26)25-29/h23-25,28H,2-22H2,1H3
InChIKeyBCEGDCBSYBIHTA-UHFFFAOYSA-N
XLogP9.19
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 59.19
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

3-icosyl-1H-pyrrole-2-carbaldehyde
CID 162936507
3-hydroxy-4-octadecyl-1H-pyridin-2-one
CID 151285880
2,3-dihexadecyl-1H-pyrrole
CID 175695832
2-methyl-3-pentadecyl-1H-pyrrole
CID 173176418
2-methyl-3-tetracosyl-1H-pyrrole
CID 173176335
3-hexyl-1H-pyrrol-2-ol
CID 140967880
3-dodecyl-2-ethyl-1H-pyrrole
CID 155659713
2-methyl-3-tetradecyl-1H-pyrrole;hydrobromide
CID 174987757
3-nonyl-1H-pyridin-2-one
CID 91411158
3-hexyl-1H-indole-6-carbaldehyde
CID 156692445
3-acetyl-4-pentyl-1H-pyridin-2-one
CID 154981968
acetic acid;copper;3-pentyl-1H-pyrrol-2-ol
CID 171476601

Frequently Asked Questions

What is the IUPAC name of 3-docosyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3-docosyl-1H-pyrrole-2-carbaldehyde (CID 163030493) is 3-docosyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3-docosyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3-docosyl-1H-pyrrole-2-carbaldehyde is CCCCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C=O.
What is the InChIKey of 3-docosyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is BCEGDCBSYBIHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-24-28-27(26)25-29/h23-25,28H,2-22H2,1H3.
What are the key properties of 3-docosyl-1H-pyrrole-2-carbaldehyde?
3-docosyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 403.70 g/mol, XLogP of 9.19, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-docosyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 163030493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).