Structure & Deep Data of (S)-2-Acetoxy-4-methylpentanoic acid (C8H14O4)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The (S)-2-Acetoxy-4-methylpentanoic acid molecule contains a total of 25 bond(s). There are 11 non-H bond(s), 2 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 1 carboxylic acid(s) (aliphatic), 1 ester(s) (aliphatic), and 1 hydroxyl group(s). Images of the chemical structure of (S)-2-Acetoxy-4-methylpentanoic acid are given below:

The 2D chemical structure image of (S)-2-Acetoxy-4-methylpentanoic acid is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of (S)-2-Acetoxy-4-methylpentanoic 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 (S)-2-Acetoxy-4-methylpentanoic 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 (S)-2-Acetoxy-4-methylpentanoic acid. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying (S)-2-Acetoxy-4-methylpentanoic acid Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of (S)-2-Acetoxy-4-methylpentanoic acid

  The SMILES string of (S)-2-Acetoxy-4-methylpentanoic acid is CC(C)CC(OC(C)=O)C(O)=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the (S)-2-Acetoxy-4-methylpentanoic acid.

• Structure Data File (SDF/MOL File) of (S)-2-Acetoxy-4-methylpentanoic acid

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

• Chemical formula of (S)-2-Acetoxy-4-methylpentanoic acid

  The molecular formula of (S)-2-Acetoxy-4-methylpentanoic acid is available in chemical formula page of (S)-2-Acetoxy-4-methylpentanoic acid, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of (S)-2-Acetoxy-4-methylpentanoic acid

  The molecular weight of (S)-2-Acetoxy-4-methylpentanoic acid is available in molecular weight page of (S)-2-Acetoxy-4-methylpentanoic 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 (S)-2-Acetoxy-4-methylpentanoic acid

  The (S)-2-Acetoxy-4-methylpentanoic 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 (S)-2-Acetoxy-4-methylpentanoic acid including the various registry numbers, if available:

  • Pentanoic acid, 2-(acetyloxy)-4-methyl-, (2S)-
  • (S)-2-Acetoxy-4-methylpentanoic acid
  • 3069-50-9

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(S)-2-Acetoxy-4-methylpentanoic acid Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of (S)-2-Acetoxy-4-methylpentanoic acid?
C8H14O4
How many atoms and what are the elements included the (S)-2-Acetoxy-4-methylpentanoic acid molecule?
26 atom(s) - 14 Hydrogen atom(s), 8 Carbon atom(s), and 4 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the (S)-2-Acetoxy-4-methylpentanoic acid structure?
25 bond(s) - 11 non-H bond(s), 2 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 1 carboxylic acid(s) (aliphatic), 1 ester(s) (aliphatic), and 1 hydroxyl group(s)
What’s the (S)-2-Acetoxy-4-methylpentanoic acid’s molecular weight?
174.19436 g/mol
What’s the SMILES code of (S)-2-Acetoxy-4-methylpentanoic acid?
CC(C)CC(OC(C)=O)C(O)=O
What’s the InChI string of (S)-2-Acetoxy-4-methylpentanoic acid?
InChI=1S/C8H14O4/c1-5(2)4-7(8(10)11)12-6(3)9/h5,7H,4H2,1-3H3,(H,10,11)/t7-/m0/s1
What’s the InChIKey code of (S)-2-Acetoxy-4-methylpentanoic acid?
IQAAMERVQHMVBU-ZETCQYMHSA-N

121 The contents of this page can freely be shared if cited as follows:
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).