5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde

C30H43NO2 — CID 72798487

IUPAC5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)c1ccc(C=O)[nH]1
InChIInChI=1S/C30H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)29-26-25-28(27-32)31-29/h3-4,6-7,9-10,12-13,15-16,25-27,31H,2,5,8,11,14,17-24H2,1H3
InChIKeyLSLPFTRAQIKINH-UHFFFAOYSA-N
MW449.68 g/mol
LogP8.88
Rot. Bonds20

About 5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde

5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde (PubChem CID 72798487) has the molecular formula C30H43NO2 and a molecular weight of 449.68 g/mol. Its IUPAC name is 5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde
PubChem CID72798487
Molecular FormulaC30H43NO2
Molecular Weight449.68 g/mol
Exact Mass449.33
IUPAC Name5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)c1ccc(C=O)[nH]1
InChIInChI=1S/C30H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)29-26-25-28(27-32)31-29/h3-4,6-7,9-10,12-13,15-16,25-27,31H,2,5,8,11,14,17-24H2,1H3
InChIKeyLSLPFTRAQIKINH-UHFFFAOYSA-N
XLogP8.88
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(Z,17Z)-17-hydroxyiminoheptadec-5-enoyl]-1H-pyrrole-2-carbaldehyde
CID 10714475
5-[(7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-7,10,13,16,19,22-hexaenyl]-1H-pyrrole-2-carbaldehyde
CID 10765248
1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one
CID 73105380
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate
CID 86289173

Frequently Asked Questions

What is the IUPAC name of 5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde (CID 72798487) is 5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde is CCC=CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)c1ccc(C=O)[nH]1.
What is the InChIKey of 5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is LSLPFTRAQIKINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)29-26-25-28(27-32)31-29/h3-4,6-7,9-10,12-13,15-16,25-27,31H,2,5,8,11,14,17-24H2,1H3.
What are the key properties of 5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde?
5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 449.68 g/mol, XLogP of 8.88, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 72798487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).