5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde

C26H43NO — CID 11153371

IUPAC5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-26(24-28)27-25/h6-7,9-10,22-24,27H,2-5,8,11-21H2,1H3/b7-6-,10-9-
InChIKeyQBQBFMQWBJGYPF-HZJYTTRNSA-N
MW385.64 g/mol
LogP8.35
Rot. Bonds19

About 5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde

5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 11153371) has the molecular formula C26H43NO and a molecular weight of 385.64 g/mol. Its IUPAC name is 5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde
PubChem CID11153371
Molecular FormulaC26H43NO
Molecular Weight385.64 g/mol
Exact Mass385.33
IUPAC Name5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-26(24-28)27-25/h6-7,9-10,22-24,27H,2-5,8,11-21H2,1H3/b7-6-,10-9-
InChIKeyQBQBFMQWBJGYPF-HZJYTTRNSA-N
XLogP8.35
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.64
LogP ≤ 58.35
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-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
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
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965

Frequently Asked Questions

What is the IUPAC name of 5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde (CID 11153371) is 5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde is CCCCC/C=C\C/C=C\CCCCCCCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of 5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is QBQBFMQWBJGYPF-HZJYTTRNSA-N. The full InChI is InChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-26(24-28)27-25/h6-7,9-10,22-24,27H,2-5,8,11-21H2,1H3/b7-6-,10-9-.
What are the key properties of 5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde?
5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 385.64 g/mol, XLogP of 8.35, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 11153371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).