1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid

C26H41NO3 — CID 123960788

IUPAC1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(28)27-22-19-20-24(23-27)26(29)30/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-23H2,1H3,(H,29,30)
InChIKeyHLKOSHZRSNSPOQ-UHFFFAOYSA-N
MW415.62 g/mol
LogP6.46
Rot. Bonds15

About 1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid

1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid (PubChem CID 123960788) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is 1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid
PubChem CID123960788
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(28)27-22-19-20-24(23-27)26(29)30/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-23H2,1H3,(H,29,30)
InChIKeyHLKOSHZRSNSPOQ-UHFFFAOYSA-N
XLogP6.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid?
The IUPAC name of 1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid (CID 123960788) is 1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid is CCCCCC=CCC=CCC=CCC=CCCCC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid?
The InChIKey is HLKOSHZRSNSPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(28)27-22-19-20-24(23-27)26(29)30/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-23H2,1H3,(H,29,30).
What are the key properties of 1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid?
1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid has a molecular weight of 415.62 g/mol, XLogP of 6.46, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-icosa-5,8,11,14-tetraenoylpiperidine-3-carboxylic acid is sourced from PubChem (CID 123960788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).