Structure & Deep Data of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID (C16H10O4)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID molecule contains a total of 31 bond(s). There are 21 non-H bond(s), 15 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 1 triple bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 2 carboxylic acid(s) (aromatic), and 2 hydroxyl group(s). Images of the chemical structure of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID are given below:

The 2D chemical structure image of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID

  The SMILES string of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID is OC(=O)c2ccc(C#Cc1ccc(cc1)C(O)=O)cc2, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID.

• Structure Data File (SDF/MOL File) of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID

  The structure data file (SDF/MOL File) of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID is available for download in the SDF page of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID, which provides the information about the atoms, bonds, connectivity and coordinates of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID. The 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID

  The molecular formula of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID is available in chemical formula page of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID

  The molecular weight of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID is available in molecular weight page of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID

  The 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID including the various registry numbers, if available:

  • 4,4'-(ethyne-1,2-diyl)dibenzoicacid
  • MFCD18711382
  • 6019AJ
  • 4,4'-Ethynylenebisbenzoic acid
  • 4,4'-(1,2-Ethynediyl)dibenzoic Acid
  • 4,4'-ethyne-1,2-diyldibenzoic acid
  • benzoic acid, 4,4'-(1,2-ethynediyl)bis-
  • 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID
  • 16819-43-5
  • Z-3749

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4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID?
C16H10O4
How many atoms and what are the elements included the 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID molecule?
30 atom(s) - 10 Hydrogen atom(s), 16 Carbon atom(s), and 4 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID structure?
31 bond(s) - 21 non-H bond(s), 15 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 1 triple bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 2 carboxylic acid(s) (aromatic), and 2 hydroxyl group(s)
What’s the 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID’s molecular weight?
266.2482 g/mol
What’s the SMILES code of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID?
OC(=O)c2ccc(C#Cc1ccc(cc1)C(O)=O)cc2
What’s the InChI string of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID?
InChI=1S/C16H10O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,(H,17,18)(H,19,20)
What’s the InChIKey code of 4,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACID?
ARBAMECCCQZCSR-UHFFFAOYSA-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).