3-piperidin-4-ylpentan-3-yl octadecanoate

C28H55NO2 — CID 155075331

IUPAC3-piperidin-4-ylpentan-3-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC)(CC)C1CCNCC1
InChIInChI=1S/C28H55NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)31-28(5-2,6-3)26-22-24-29-25-23-26/h26,29H,4-25H2,1-3H3
InChIKeyXNXAKWCICFJWIF-UHFFFAOYSA-N
MW437.75 g/mol
LogP8.35
Rot. Bonds20

About 3-piperidin-4-ylpentan-3-yl octadecanoate

3-piperidin-4-ylpentan-3-yl octadecanoate (PubChem CID 155075331) has the molecular formula C28H55NO2 and a molecular weight of 437.75 g/mol. Its IUPAC name is 3-piperidin-4-ylpentan-3-yl octadecanoate.

Molecular Properties

Compound Name3-piperidin-4-ylpentan-3-yl octadecanoate
PubChem CID155075331
Molecular FormulaC28H55NO2
Molecular Weight437.75 g/mol
Exact Mass437.42
IUPAC Name3-piperidin-4-ylpentan-3-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC)(CC)C1CCNCC1
InChIInChI=1S/C28H55NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)31-28(5-2,6-3)26-22-24-29-25-23-26/h26,29H,4-25H2,1-3H3
InChIKeyXNXAKWCICFJWIF-UHFFFAOYSA-N
XLogP8.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.75
LogP ≤ 58.35
H-Bond Donors ≤ 51
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 3-piperidin-4-ylpentan-3-yl octadecanoate?
The IUPAC name of 3-piperidin-4-ylpentan-3-yl octadecanoate (CID 155075331) is 3-piperidin-4-ylpentan-3-yl octadecanoate.
What is the SMILES notation for 3-piperidin-4-ylpentan-3-yl octadecanoate?
The canonical SMILES for 3-piperidin-4-ylpentan-3-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CC)(CC)C1CCNCC1.
What is the InChIKey of 3-piperidin-4-ylpentan-3-yl octadecanoate?
The InChIKey is XNXAKWCICFJWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)31-28(5-2,6-3)26-22-24-29-25-23-26/h26,29H,4-25H2,1-3H3.
What are the key properties of 3-piperidin-4-ylpentan-3-yl octadecanoate?
3-piperidin-4-ylpentan-3-yl octadecanoate has a molecular weight of 437.75 g/mol, XLogP of 8.35, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-ylpentan-3-yl octadecanoate is sourced from PubChem (CID 155075331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).