(1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate

C25H45NO2 — CID 72628478

IUPAC(1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC1CCN(C)CC1
InChIInChI=1S/C25H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(27)28-23-24-19-21-26(2)22-20-24/h7-8,10-11,24H,3-6,9,12-23H2,1-2H3
InChIKeyWQGYKDQZYRVWJR-UHFFFAOYSA-N
MW391.64 g/mol
LogP6.68
Rot. Bonds16

About (1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate

(1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate (PubChem CID 72628478) has the molecular formula C25H45NO2 and a molecular weight of 391.64 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate
PubChem CID72628478
Molecular FormulaC25H45NO2
Molecular Weight391.64 g/mol
Exact Mass391.35
IUPAC Name(1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC1CCN(C)CC1
InChIInChI=1S/C25H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(27)28-23-24-19-21-26(2)22-20-24/h7-8,10-11,24H,3-6,9,12-23H2,1-2H3
InChIKeyWQGYKDQZYRVWJR-UHFFFAOYSA-N
XLogP6.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.64
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate (CID 72628478) is (1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCC1CCN(C)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate?
The InChIKey is WQGYKDQZYRVWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(27)28-23-24-19-21-26(2)22-20-24/h7-8,10-11,24H,3-6,9,12-23H2,1-2H3.
What are the key properties of (1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate?
(1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate has a molecular weight of 391.64 g/mol, XLogP of 6.68, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl octadeca-9,12-dienoate is sourced from PubChem (CID 72628478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).