acetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide

C8H15I6O6- — CID 157352075

IUPACacetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide
SMILESC=C.C=COC(C)=O.CC(=O)O.I.II.I[I-]I.O=O
InChIInChI=1S/C4H6O2.C2H4O2.C2H4.I3.I2.HI.O2/c1-3-6-4(2)5;1-2(3)4;1-2;1-3-2;1-2;;1-2/h3H,1H2,2H3;1H3,(H,3,4);1-2H2;;;1H;/q;;;-1;;;
InChIKeySIABQFCJVUYWRX-UHFFFAOYSA-N
MW968.63 g/mol
LogP2.82
Rot. Bonds1

About acetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide

acetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide (PubChem CID 157352075) has the molecular formula C8H15I6O6- and a molecular weight of 968.63 g/mol. Its IUPAC name is acetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide.

Molecular Properties

Compound Nameacetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide
PubChem CID157352075
Molecular FormulaC8H15I6O6-
Molecular Weight968.63 g/mol
Exact Mass968.51
IUPAC Nameacetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide
SMILESC=C.C=COC(C)=O.CC(=O)O.I.II.I[I-]I.O=O
InChIInChI=1S/C4H6O2.C2H4O2.C2H4.I3.I2.HI.O2/c1-3-6-4(2)5;1-2(3)4;1-2;1-3-2;1-2;;1-2/h3H,1H2,2H3;1H3,(H,3,4);1-2H2;;;1H;/q;;;-1;;;
InChIKeySIABQFCJVUYWRX-UHFFFAOYSA-N
XLogP2.82
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500968.63
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide?
The IUPAC name of acetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide (CID 157352075) is acetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide.
What is the SMILES notation for acetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide?
The canonical SMILES for acetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide is C=C.C=COC(C)=O.CC(=O)O.I.II.I[I-]I.O=O.
What is the InChIKey of acetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide?
The InChIKey is SIABQFCJVUYWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H4O2.C2H4.I3.I2.HI.O2/c1-3-6-4(2)5;1-2(3)4;1-2;1-3-2;1-2;;1-2/h3H,1H2,2H3;1H3,(H,3,4);1-2H2;;;1H;/q;;;-1;;;.
What are the key properties of acetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide?
acetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide has a molecular weight of 968.63 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethene;ethenyl acetate;molecular iodine;molecular oxygen;triiodide;hydroiodide is sourced from PubChem (CID 157352075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).