5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde

C21H35NO — CID 44605147

IUPAC5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde
SMILESCC(C)CCCCC/C=C\CCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C21H35NO/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20-16-17-21(18-23)22-20/h3-4,16-19,22H,5-15H2,1-2H3/b4-3-
InChIKeyLFQGTEBVKFINCF-ARJAWSKDSA-N
MW317.52 g/mol
LogP6.48
Rot. Bonds14

About 5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde

5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 44605147) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde
PubChem CID44605147
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde
SMILESCC(C)CCCCC/C=C\CCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C21H35NO/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20-16-17-21(18-23)22-20/h3-4,16-19,22H,5-15H2,1-2H3/b4-3-
InChIKeyLFQGTEBVKFINCF-ARJAWSKDSA-N
XLogP6.48
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 56.48
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-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
(Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracos-8-enenitrile
CID 44604942
22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile
CID 75079686
(6Z,9Z)-21-(5-formyl-1H-pyrrol-2-yl)henicosa-6,9-dienenitrile
CID 46186992
5-octadecyl-1H-pyrrole-2-carbaldehyde
CID 10360349
19-(5-formyl-1H-pyrrol-2-yl)nonadecanenitrile
CID 44604946
16-(5-formyl-1H-pyrrol-2-yl)hexadecanenitrile
CID 44604945
(E)-2,15-dimethylhexadec-8-ene
CID 176630932
(Z)-2,15-dimethylhexadec-8-ene
CID 176630952
(Z)-2,16-dimethylheptadec-6-ene
CID 176630987

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde (CID 44605147) is 5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde is CC(C)CCCCC/C=C\CCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of 5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is LFQGTEBVKFINCF-ARJAWSKDSA-N. The full InChI is InChI=1S/C21H35NO/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20-16-17-21(18-23)22-20/h3-4,16-19,22H,5-15H2,1-2H3/b4-3-.
What are the key properties of 5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde?
5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 317.52 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 44605147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).