5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde

C22H37NO — CID 44605145

IUPAC5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde
SMILESCCCCCC/C=C\CCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22(20-24)23-21/h7-8,18-20,23H,2-6,9-17H2,1H3/b8-7-
InChIKeyJHGRYHVKRHJHPE-FPLPWBNLSA-N
MW331.54 g/mol
LogP7.02
Rot. Bonds16

About 5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde

5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 44605145) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde
PubChem CID44605145
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde
SMILESCCCCCC/C=C\CCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22(20-24)23-21/h7-8,18-20,23H,2-6,9-17H2,1H3/b8-7-
InChIKeyJHGRYHVKRHJHPE-FPLPWBNLSA-N
XLogP7.02
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 57.02
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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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde (CID 44605145) is 5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde is CCCCCC/C=C\CCCCCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of 5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is JHGRYHVKRHJHPE-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22(20-24)23-21/h7-8,18-20,23H,2-6,9-17H2,1H3/b8-7-.
What are the key properties of 5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde?
5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 331.54 g/mol, XLogP of 7.02, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-heptadec-10-enyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 44605145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).