4-Nitro-3-(octanoyloxy)benzoic acid
PubChem CID
20112083
Structure
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
Chemical Structure Depiction
4-nitro-3-octanoyloxybenzoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
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)
VDCATWRTRISVBZ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCCCCCCC(=O)OC1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H19NO6
Computed by PubChem 2.2 (PubChem release 2024.11.20)
55894-52-5
- 4-nitro-3-(octanoyloxy)benzoic acid
- 4-nitro-3-octanoyloxybenzoic acid
- 4-NOOBA
- 55894-52-5
- 4-NITRO-3-(OCTANOYLOXY)BENZOIC ACID
- 4-nitro-3-octanoyloxybenzoic acid
- 4-Nitro-3-[(1-oxooctyl)oxy]benzoic Acid
- DTXSID80602602
- 4-Nitro-3-[(1-oxooctyl)oxy]benzoicAcid
- Benzoic acid, 4-nitro-3-[(1-oxooctyl)oxy]-
- 4-NOOBA
- SCHEMBL7827434
- DTXCID50553359
- 4-nitro-3-octanoyloxy-benzoic acid
- MFCD00132973
- AS-82958
- DB-206170
- G70601
Property Name
Property Value
Reference
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=VDCATWRTRISVBZ-UHFFFAOYSA-N
- Comparative Toxicogenomics Database (CTD)LICENSEIt 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.jsp4-nitro-3-(octanoyloxy)benzoic acidhttps://ctdbase.org/detail.go?type=chem&acc=C104459
- EPA DSSTox4-Nitro-3-(octanoyloxy)benzoic acidhttps://comptox.epa.gov/dashboard/DTXSID80602602CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- Springer Nature
- Wikidata4-Nitro-3-(octanoyloxy)benzoic acidhttps://www.wikidata.org/wiki/Q82499729
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks 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.html4-nitro-3-(octanoyloxy)benzoic acidhttps://www.ncbi.nlm.nih.gov/mesh/67104459
- PATENTSCOPE (WIPO)SID 395945102https://pubchem.ncbi.nlm.nih.gov/substance/395945102
CONTENTS