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[2-Methyl-6-(13-oxotetradecyl)piperidin-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

PubChem CID
163072478
Structure
[2-Methyl-6-(13-oxotetradecyl)piperidin-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate_small.png
Molecular Formula
Molecular Weight
501.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-04-13
  • Modify:
    2025-01-18
Description
[2-Methyl-6-(13-oxotetradecyl)piperidin-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has been reported in Senna spectabilis with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[2-Methyl-6-(13-oxotetradecyl)piperidin-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C30H47NO5/c1-23(32)14-12-10-8-6-4-5-7-9-11-13-15-26-18-20-28(24(2)31-26)36-30(34)21-17-25-16-19-27(33)29(22-25)35-3/h16-17,19,21-22,24,26,28,31,33H,4-15,18,20H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

ZIMSZIZHJOVZFZ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1C(CCC(N1)CCCCCCCCCCCCC(=O)C)OC(=O)C=CC2=CC(=C(C=C2)O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C30H47NO5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 Wikidata

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
501.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
7.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
18
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
501.34542360 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
501.34542360 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
84.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
651
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

6 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

7 Classification

7.1 LOTUS Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    [2-Methyl-6-(13-oxotetradecyl)piperidin-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
    https://www.wikidata.org/wiki/Q104202434
  2. Wikidata
    [2-Methyl-6-(13-oxotetradecyl)piperidin-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
    https://www.wikidata.org/wiki/Q104202434
  3. PubChem
  4. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS