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4-Nitro-3-(octanoyloxy)benzoic acid

PubChem CID
20112083
Structure
4-Nitro-3-(octanoyloxy)benzoic acid_small.png
4-Nitro-3-(octanoyloxy)benzoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 55894-52-5
  • 4-NITRO-3-(OCTANOYLOXY)BENZOIC ACID
  • 4-nitro-3-octanoyloxybenzoic acid
  • 4-Nitro-3-[(1-oxooctyl)oxy]benzoic Acid
  • DTXSID80602602
Molecular Weight
309.31 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Nitro-3-(octanoyloxy)benzoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-nitro-3-octanoyloxybenzoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C15H19NO6/c1-2-3-4-5-6-7-14(17)22-13-10-11(15(18)19)8-9-12(13)16(20)21/h8-10H,2-7H2,1H3,(H,18,19)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

VDCATWRTRISVBZ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCCCCCCC(=O)OC1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H19NO6
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

55894-52-5

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 4-nitro-3-(octanoyloxy)benzoic acid
  • 4-nitro-3-octanoyloxybenzoic acid
  • 4-NOOBA

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
309.31 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
309.12123733 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
309.12123733 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
109 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
392
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
0
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)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Springer Nature References

6.4 Chemical Co-Occurrences in Literature

6.5 Chemical-Gene Co-Occurrences in Literature

6.6 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Interactions and Pathways

8.1 Chemical-Target Interactions

9 Classification

9.1 MeSH Tree

9.2 EPA DSSTox Classification

10 Information Sources

  1. Comparative Toxicogenomics Database (CTD)
    LICENSE
    It is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.
    http://ctdbase.org/about/legal.jsp
    4-nitro-3-(octanoyloxy)benzoic acid
    https://ctdbase.org/detail.go?type=chem&acc=C104459
  2. EPA DSSTox
    4-Nitro-3-(octanoyloxy)benzoic acid
    https://comptox.epa.gov/dashboard/DTXSID80602602
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. Springer Nature
  5. Wikidata
    4-Nitro-3-(octanoyloxy)benzoic acid
    https://www.wikidata.org/wiki/Q82499729
  6. PubChem
  7. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    4-nitro-3-(octanoyloxy)benzoic acid
    https://www.ncbi.nlm.nih.gov/mesh/67104459
  8. PATENTSCOPE (WIPO)
CONTENTS