5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde

C28H47NO — CID 72971577

IUPAC5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCC=CCC=CCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C28H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-25-28(26-30)29-27/h6-7,9-10,24-26,29H,2-5,8,11-23H2,1H3
InChIKeyXRPAGQHROSRLNO-UHFFFAOYSA-N
MW413.69 g/mol
LogP9.13
Rot. Bonds21

About 5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde

5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde (PubChem CID 72971577) has the molecular formula C28H47NO and a molecular weight of 413.69 g/mol. Its IUPAC name is 5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde
PubChem CID72971577
Molecular FormulaC28H47NO
Molecular Weight413.69 g/mol
Exact Mass413.37
IUPAC Name5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde
SMILESCCCCCC=CCC=CCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C28H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-25-28(26-30)29-27/h6-7,9-10,24-26,29H,2-5,8,11-23H2,1H3
InChIKeyXRPAGQHROSRLNO-UHFFFAOYSA-N
XLogP9.13
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 59.13
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde
CID 11153371
5-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenyl]-1H-pyrrole-2-carbaldehyde
CID 10765248
5-octadecyl-1H-pyrrole-2-carbaldehyde
CID 10360349
(6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile
CID 46186992
5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde
CID 44605147
22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile
CID 75079686
16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile
CID 44604945
19-(5-formyl-1H-pyrrol-2-yl)nonadecanenitrile
CID 44604946
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965

Frequently Asked Questions

What is the IUPAC name of 5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde (CID 72971577) is 5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde is CCCCCC=CCC=CCCCCCCCCCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of 5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is XRPAGQHROSRLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-25-28(26-30)29-27/h6-7,9-10,24-26,29H,2-5,8,11-23H2,1H3.
What are the key properties of 5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde?
5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 413.69 g/mol, XLogP of 9.13, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tricosa-14,17-dienyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 72971577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).