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(Z)-N-(1,3-dihydroxydocosan-2-yl)octadec-9-enamide

PubChem CID
164223684
Structure
(Z)-N-(1,3-dihydroxydocosan-2-yl)octadec-9-enamide_small.png
Molecular Formula
Synonyms
Cer 22:0;2O/18:1
Molecular Weight
622.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(Z)-N-(1,3-dihydroxydocosan-2-yl)octadec-9-enamide.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

(Z)-N-(1,3-dihydroxydocosan-2-yl)octadec-9-enamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(43)38(37-42)41-40(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,38-39,42-43H,3-17,19-20,22-37H2,1-2H3,(H,41,44)/b21-18-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

COPYZWDHFZLJSM-UZYVYHOESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C40H79NO3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
622.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
15.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
36
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
621.60599538 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
621.60599538 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
69.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
44
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
593
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
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
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 Other MS

1 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HCOO]-
Precursor m/z
666.60421
Ionization Mode
negative
Retention Time
12.9
Top 5 Peaks

620.5987 100

306.2797 40.04

588.5725 30.03

295.3006 30.03

322.2746 30.03

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2 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HAc-H]-
Precursor m/z
680.61986
Ionization Mode
negative
Retention Time
12.9
Top 5 Peaks

620.5987 100

306.2797 40.04

588.5725 30.03

295.3006 30.03

322.2746 30.03

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6 Information Sources

CONTENTS