3-tricosyl-1H-pyrrole-2-carbaldehyde

C28H51NO — CID 163020540

IUPAC3-tricosyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C=O
InChIInChI=1S/C28H51NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-25-29-28(27)26-30/h24-26,29H,2-23H2,1H3
InChIKeyFDWPIFAQSNFQAR-UHFFFAOYSA-N
MW417.72 g/mol
LogP9.58
Rot. Bonds23

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

3-tricosyl-1H-pyrrole-2-carbaldehyde (PubChem CID 163020540) has the molecular formula C28H51NO and a molecular weight of 417.72 g/mol. Its IUPAC name is 3-tricosyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-tricosyl-1H-pyrrole-2-carbaldehyde
PubChem CID163020540
Molecular FormulaC28H51NO
Molecular Weight417.72 g/mol
Exact Mass417.40
IUPAC Name3-tricosyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C=O
InChIInChI=1S/C28H51NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-25-29-28(27)26-30/h24-26,29H,2-23H2,1H3
InChIKeyFDWPIFAQSNFQAR-UHFFFAOYSA-N
XLogP9.58
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.72
LogP ≤ 59.58
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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Frequently Asked Questions

What is the IUPAC name of 3-tricosyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3-tricosyl-1H-pyrrole-2-carbaldehyde (CID 163020540) is 3-tricosyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3-tricosyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3-tricosyl-1H-pyrrole-2-carbaldehyde is CCCCCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C=O.
What is the InChIKey of 3-tricosyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is FDWPIFAQSNFQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-25-29-28(27)26-30/h24-26,29H,2-23H2,1H3.
What are the key properties of 3-tricosyl-1H-pyrrole-2-carbaldehyde?
3-tricosyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 417.72 g/mol, XLogP of 9.58, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tricosyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 163020540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).