3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid

C17H29NO2 — CID 143393972

IUPAC3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid
SMILESC/C=C\CC/C=C/CC1(C(=O)O)CCCN(C(C)C)C1
InChIInChI=1S/C17H29NO2/c1-4-5-6-7-8-9-11-17(16(19)20)12-10-13-18(14-17)15(2)3/h4-5,8-9,15H,6-7,10-14H2,1-3H3,(H,19,20)/b5-4-,9-8+
InChIKeyUPJKRMJBGUMCBK-FTGFODROSA-N
MW279.42 g/mol
LogP3.86
Rot. Bonds7

About 3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid

3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid (PubChem CID 143393972) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid
PubChem CID143393972
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid
SMILESC/C=C\CC/C=C/CC1(C(=O)O)CCCN(C(C)C)C1
InChIInChI=1S/C17H29NO2/c1-4-5-6-7-8-9-11-17(16(19)20)12-10-13-18(14-17)15(2)3/h4-5,8-9,15H,6-7,10-14H2,1-3H3,(H,19,20)/b5-4-,9-8+
InChIKeyUPJKRMJBGUMCBK-FTGFODROSA-N
XLogP3.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.86
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 3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid?
The IUPAC name of 3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid (CID 143393972) is 3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid?
The canonical SMILES for 3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid is C/C=C\CC/C=C/CC1(C(=O)O)CCCN(C(C)C)C1.
What is the InChIKey of 3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid?
The InChIKey is UPJKRMJBGUMCBK-FTGFODROSA-N. The full InChI is InChI=1S/C17H29NO2/c1-4-5-6-7-8-9-11-17(16(19)20)12-10-13-18(14-17)15(2)3/h4-5,8-9,15H,6-7,10-14H2,1-3H3,(H,19,20)/b5-4-,9-8+.
What are the key properties of 3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid?
3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid has a molecular weight of 279.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,6Z)-octa-2,6-dienyl]-1-propan-2-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 143393972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).