2-piperidin-4-ylbutan-2-yl octadecanoate

C27H53NO2 — CID 155075330

IUPAC2-piperidin-4-ylbutan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)(CC)C1CCNCC1
InChIInChI=1S/C27H53NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)30-27(3,5-2)25-21-23-28-24-22-25/h25,28H,4-24H2,1-3H3
InChIKeyRWMVGUSJTIDHKM-UHFFFAOYSA-N
MW423.73 g/mol
LogP7.96
Rot. Bonds19

About 2-piperidin-4-ylbutan-2-yl octadecanoate

2-piperidin-4-ylbutan-2-yl octadecanoate (PubChem CID 155075330) has the molecular formula C27H53NO2 and a molecular weight of 423.73 g/mol. Its IUPAC name is 2-piperidin-4-ylbutan-2-yl octadecanoate.

Molecular Properties

Compound Name2-piperidin-4-ylbutan-2-yl octadecanoate
PubChem CID155075330
Molecular FormulaC27H53NO2
Molecular Weight423.73 g/mol
Exact Mass423.41
IUPAC Name2-piperidin-4-ylbutan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)(CC)C1CCNCC1
InChIInChI=1S/C27H53NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)30-27(3,5-2)25-21-23-28-24-22-25/h25,28H,4-24H2,1-3H3
InChIKeyRWMVGUSJTIDHKM-UHFFFAOYSA-N
XLogP7.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.73
LogP ≤ 57.96
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 2-piperidin-4-ylbutan-2-yl octadecanoate?
The IUPAC name of 2-piperidin-4-ylbutan-2-yl octadecanoate (CID 155075330) is 2-piperidin-4-ylbutan-2-yl octadecanoate.
What is the SMILES notation for 2-piperidin-4-ylbutan-2-yl octadecanoate?
The canonical SMILES for 2-piperidin-4-ylbutan-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)(CC)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylbutan-2-yl octadecanoate?
The InChIKey is RWMVGUSJTIDHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)30-27(3,5-2)25-21-23-28-24-22-25/h25,28H,4-24H2,1-3H3.
What are the key properties of 2-piperidin-4-ylbutan-2-yl octadecanoate?
2-piperidin-4-ylbutan-2-yl octadecanoate has a molecular weight of 423.73 g/mol, XLogP of 7.96, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylbutan-2-yl octadecanoate is sourced from PubChem (CID 155075330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).