SDF/Mol File of 1,3,5-Cyclooctatriene (C8H10)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying 1,3,5-Cyclooctatriene Molecule

• Chemical structure of 1,3,5-Cyclooctatriene

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1,3,5-Cyclooctatriene is available in chemical structure page of 1,3,5-Cyclooctatriene, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of 1,3,5-Cyclooctatriene

  The molecular weight of 1,3,5-Cyclooctatriene is available in molecular weight page of 1,3,5-Cyclooctatriene, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of 1,3,5-Cyclooctatriene

  The chemical formula of 1,3,5-Cyclooctatriene is given in chemical formula page of 1,3,5-Cyclooctatriene, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• InChI (IUPAC International Chemical Identifier) information of 1,3,5-Cyclooctatriene

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1,3,5-Cyclooctatriene is:

  InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-6H,7-8H2/b2-1-,5-3-,6-4-

  It can provide a standard way to encode the molecular information of 1,3,5-Cyclooctatriene to facilitate the search for the compound information in databases and on the web.

  The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 1,3,5-Cyclooctatriene is:

  InChIKey=ICPMUWPXCAVOOQ-XCADPSHZSA-N

  The InChIKey may allow easier web searches for 1,3,5-Cyclooctatriene, but it needs to be linked to the full InChI to get back to the original structure of the 1,3,5-Cyclooctatriene since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of 1,3,5-Cyclooctatriene

  The 1,3,5-Cyclooctatriene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1,3,5-Cyclooctatriene including the registry numbers are listed below, if available:

  • (1Z,3Z,5Z)-1,3,5-Cyclooctatriene
  • (1Z,3Z,5E)-1,3,5-Cyclooctatriene
  • 1871-52-9
  • Cycloocta-1,3,5-triene
  • 1,3,5-Cyclooctatriene

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1,3,5-Cyclooctatriene Identification Summary Frequently Asked Questions (FAQs)

What’s the 1,3,5-Cyclooctatriene formula?
C8H10
How many atoms and what elements are included in the 1,3,5-Cyclooctatriene molecule?
18 atom(s) - 10 Hydrogen atom(s) and 8 Carbon atom(s)
How many chemical bonds and what kind of bonds are in the 1,3,5-Cyclooctatriene structure?
18 bond(s) - 8 non-H bond(s), 3 multiple bond(s), 3 double bond(s), and 1 eight-membered ring(s)
What’s the 1,3,5-Cyclooctatriene’s molar mass?
106.165 g/mol
What’s the SMILES structure of 1,3,5-Cyclooctatriene?
C1CC=CC=CC=C1
What’s the InChI code of 1,3,5-Cyclooctatriene?
InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-6H,7-8H2/b2-1-,5-3-,6-4-
What’s the InChIKey format of 1,3,5-Cyclooctatriene?
ICPMUWPXCAVOOQ-XCADPSHZSA-N

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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).