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2,6,10,14,18,22-Hexamethyltetracosanoic acid

PubChem CID
162897672
Structure
2,6,10,14,18,22-Hexamethyltetracosanoic acid_small.png
Molecular Formula
Molecular Weight
452.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-04-13
  • Modify:
    2024-12-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,6,10,14,18,22-Hexamethyltetracosanoic acid.png

1.2 3D Status

Conformer generation is disallowed since too flexible, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,6,10,14,18,22-hexamethyltetracosanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C30H60O2/c1-8-24(2)14-9-15-25(3)16-10-17-26(4)18-11-19-27(5)20-12-21-28(6)22-13-23-29(7)30(31)32/h24-29H,8-23H2,1-7H3,(H,31,32)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C30H60O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
452.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
13.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
22
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
452.45933115 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
452.45933115 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
37.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
433
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
6
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
0
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
Source of Spectrum
Y1-41-2392-1
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
Y1-41B-2392-1
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Information Sources

  1. SpectraBase
    Hemidesmusoic acid [2,6,10,14,18,22-Hexamethyltetracos-1-oic acid
    https://spectrabase.com/spectrum/9kQmW2zlrEw
    Hemidesmusoic acid [2,6,10,14,18,22-Hexamethyltetracos-1-oic acid
    https://spectrabase.com/spectrum/HX6ll5u71ry
  2. PubChem
CONTENTS