1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid

C28H41NO3 — CID 66695447

IUPAC1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(30)29-24-21-22-26(25-29)28(31)32/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-25H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyURFCULOFRMCUBK-KUBAVDMBSA-N
MW439.64 g/mol
LogP6.79
Rot. Bonds15

About 1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid

1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid (PubChem CID 66695447) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is 1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid
PubChem CID66695447
Molecular FormulaC28H41NO3
Molecular Weight439.64 g/mol
Exact Mass439.31
IUPAC Name1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(30)29-24-21-22-26(25-29)28(31)32/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-25H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyURFCULOFRMCUBK-KUBAVDMBSA-N
XLogP6.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[(E)-3-cyclopropylbut-2-enoyl]piperidine-3-carboxylic acid
CID 129381226
1-[(E)-octadec-9-enoyl]piperidine-3-carboxylic acid
CID 20213393
1-Acetyl-4-prop-1-en-2-ylpiperidine-3-carboxylic acid
CID 20793421
1-Octadec-9-enoylpiperidine-3-carboxylic acid
CID 53650676
1-Pent-4-enoylpiperidine-3-carboxylic acid
CID 58070892
1-[(E)-4-methylpent-2-enoyl]piperidine-3-carboxylic acid
CID 59745613
1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid
CID 66690922
1-Docosa-4,7,10,13,16,19-hexaenoylpiperidine-3-carboxylic acid
CID 66690923
1-(3,3-Dimethylbutanoyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 68063357
1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid
CID 70387128
1-[(9E,12E)-octadeca-9,12-dienoyl]piperidine-3-carboxylic acid
CID 89640812
1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]piperidine-3-carboxylic acid
CID 89640814

Frequently Asked Questions

What is the IUPAC name of 1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid (CID 66695447) is 1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid?
The InChIKey is URFCULOFRMCUBK-KUBAVDMBSA-N. The full InChI is InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(30)29-24-21-22-26(25-29)28(31)32/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-25H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of 1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid?
1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid has a molecular weight of 439.64 g/mol, XLogP of 6.79, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 66695447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).