Structure & Deep Data of Elemicin (C12H16O3)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Elemicin molecule contains a total of 31 bond(s). There are 15 non-H bond(s), 7 multiple bond(s), 5 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 3 ether(s) (aromatic). Images of the chemical structure of Elemicin are given below:

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

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Additional Information for Identifying Elemicin Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Elemicin

  The SMILES string of Elemicin is COc1cc(CC=C)cc(OC)c1OC, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Elemicin.

• Structure Data File (SDF/MOL File) of Elemicin

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

• Chemical formula of Elemicin

  The molecular formula of Elemicin is available in chemical formula page of Elemicin, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Elemicin

  The molecular weight of Elemicin is available in molecular weight page of Elemicin, 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 Elemicin

  The Elemicin compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Elemicin including the various registry numbers, if available:

  • Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- (9CI)
  • J-520432
  • I06-1928
  • A827594
  • Benzene,1,2,3-trimethoxy-5-(2-propen-1-yl)-
  • K-9190
  • 10005-761a
  • V6154
  • Benzene, 5-(2-propenyl)-1,2,3-trimethoxy
  • 1,2,3-Trimethoxy-5-(2-propenyl)-benzene

  • Benzene,2,3-trimethoxy-5-(2-propenyl)-
  • 1,2,3-trimethoxy-5-prop-2-enyl-benzene
  • MFCD01656688
  • 5-allyl-1,2,3-trimethoxy-benzene
  • 4-allyl-1,2,6-trimethoxy benzene
  • 4-allyl-1,2,6-trimethoxybenzene
  • 1,2,3-Trimethoxy-5-allylbenzene
  • 3,5-Trimethoxyallylbenzene
  • HSZ191AKAN
  • 5'-metoxy eugenol

  • 5-(Prop-2-en-1-yl)-1,2,3-trimethoxybenzene
  • 3-(3,4,5-Trimethoxyphenyl)-1-propene
  • 1,2,3-trimethoxy-5-prop-2-enylbenzene
  • Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-
  • 1,2,3-Trimethoxy-5-(2-propenyl)benzene
  • BENZENE, 5-ALLYL-1,2,3-TRIMETHOXY-
  • Elemicine
  • 3,4,5-Trimethoxyallylbenzene
  • 487-11-6
  • 5-Allyl-1,2,3-trimethoxybenzene

  • Elemicin

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Elemicin Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Elemicin?
C12H16O3
How many atoms and what are the elements included the Elemicin molecule?
31 atom(s) - 16 Hydrogen atom(s), 12 Carbon atom(s), and 3 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Elemicin structure?
31 bond(s) - 15 non-H bond(s), 7 multiple bond(s), 5 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 3 ether(s) (aromatic)
What’s the Elemicin’s molecular weight?
208.25364 g/mol
What’s the SMILES code of Elemicin?
COc1cc(CC=C)cc(OC)c1OC
What’s the InChI string of Elemicin?
InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
What’s the InChIKey code of Elemicin?
BPLQKQKXWHCZSS-UHFFFAOYSA-N

2519 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).