1-octylpiperidine-3,4-dicarboxylic acid

C15H27NO4 — CID 115918660

IUPAC1-octylpiperidine-3,4-dicarboxylic acid
SMILESCCCCCCCCN1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C15H27NO4/c1-2-3-4-5-6-7-9-16-10-8-12(14(17)18)13(11-16)15(19)20/h12-13H,2-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyNISBCHVLVZREQO-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.45
Rot. Bonds9

About 1-octylpiperidine-3,4-dicarboxylic acid

1-octylpiperidine-3,4-dicarboxylic acid (PubChem CID 115918660) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 1-octylpiperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-octylpiperidine-3,4-dicarboxylic acid
PubChem CID115918660
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name1-octylpiperidine-3,4-dicarboxylic acid
SMILESCCCCCCCCN1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C15H27NO4/c1-2-3-4-5-6-7-9-16-10-8-12(14(17)18)13(11-16)15(19)20/h12-13H,2-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyNISBCHVLVZREQO-UHFFFAOYSA-N
XLogP2.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octylpiperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-octylpiperidine-3,4-dicarboxylic acid (CID 115918660) is 1-octylpiperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-octylpiperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-octylpiperidine-3,4-dicarboxylic acid is CCCCCCCCN1CCC(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 1-octylpiperidine-3,4-dicarboxylic acid?
The InChIKey is NISBCHVLVZREQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-2-3-4-5-6-7-9-16-10-8-12(14(17)18)13(11-16)15(19)20/h12-13H,2-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-octylpiperidine-3,4-dicarboxylic acid?
1-octylpiperidine-3,4-dicarboxylic acid has a molecular weight of 285.38 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylpiperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 115918660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).