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

C28H41NO3 — CID 66690922

IUPAC1-[(4E,7E,10E,13E,16E,19E)-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-SFGLVEFQSA-N
MW439.64 g/mol
LogP6.79
Rot. Bonds15

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

1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid (PubChem CID 66690922) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is 1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid
PubChem CID66690922
Molecular FormulaC28H41NO3
Molecular Weight439.64 g/mol
Exact Mass439.31
IUPAC Name1-[(4E,7E,10E,13E,16E,19E)-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-SFGLVEFQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid (CID 66690922) is 1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4E,7E,10E,13E,16E,19E)-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-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid?
The InChIKey is URFCULOFRMCUBK-SFGLVEFQSA-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-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid?
1-[(4E,7E,10E,13E,16E,19E)-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-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 66690922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).