ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol

C9H22I2O3 — CID 160988256

IUPACethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol
SMILESCC.II.[2H]/C(=C(/[2H])C([2H])([2H])O)C([2H])([2H])O.[2H]C([2H])=C([2H])C([2H])([2H])O.[H][H]
InChIInChI=1S/C4H8O2.C3H6O.C2H6.I2.H2/c5-3-1-2-4-6;1-2-3-4;2*1-2;/h1-2,5-6H,3-4H2;2,4H,1,3H2;1-2H3;;1H/b2-1+;;;;/i1D,2D,3D2,4D2;1D2,2D,3D2;;;
InChIKeyDAVQVKVVVMDMTF-YURCSPHISA-N
MW443.15 g/mol
LogP2.74
Rot. Bonds3

About ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol

ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol (PubChem CID 160988256) has the molecular formula C9H22I2O3 and a molecular weight of 443.15 g/mol. Its IUPAC name is ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol.

Molecular Properties

Compound Nameethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol
PubChem CID160988256
Molecular FormulaC9H22I2O3
Molecular Weight443.15 g/mol
Exact Mass443.03
IUPAC Nameethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol
SMILESCC.II.[2H]/C(=C(/[2H])C([2H])([2H])O)C([2H])([2H])O.[2H]C([2H])=C([2H])C([2H])([2H])O.[H][H]
InChIInChI=1S/C4H8O2.C3H6O.C2H6.I2.H2/c5-3-1-2-4-6;1-2-3-4;2*1-2;/h1-2,5-6H,3-4H2;2,4H,1,3H2;1-2H3;;1H/b2-1+;;;;/i1D,2D,3D2,4D2;1D2,2D,3D2;;;
InChIKeyDAVQVKVVVMDMTF-YURCSPHISA-N
XLogP2.74
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.15
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol with MolForge

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Related Compounds

trideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium
CID 173056394
2,3-dideuteriobut-2-en-1-ol
CID 177230382
3-bromoprop-1-ene;iodomethane
CID 174834999
ethanol;methane;molecular iodine
CID 158632619
ethanol;methane;molecular iodine
CID 160622890
CID 12829466
CID 12829466
1,1,2-trideuteriohex-1-en-3-one
CID 171391309
acetaldehyde;ethanol;hydrogen peroxide;methane;molecular iodine;molecular oxygen;hydrochloride
CID 159067640
ethane;molecular hydrogen;propane
CID 145405641
(E)-1-bromo-2-iodobut-2-ene
CID 5466664
2,2-dideuteriobut-3-en-1-ol
CID 10606693
1,1,2-trideuteriooct-1-en-3-ol
CID 171391312

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol?
The IUPAC name of ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol (CID 160988256) is ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol.
What is the SMILES notation for ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol?
The canonical SMILES for ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol is CC.II.[2H]/C(=C(/[2H])C([2H])([2H])O)C([2H])([2H])O.[2H]C([2H])=C([2H])C([2H])([2H])O.[H][H].
What is the InChIKey of ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol?
The InChIKey is DAVQVKVVVMDMTF-YURCSPHISA-N. The full InChI is InChI=1S/C4H8O2.C3H6O.C2H6.I2.H2/c5-3-1-2-4-6;1-2-3-4;2*1-2;/h1-2,5-6H,3-4H2;2,4H,1,3H2;1-2H3;;1H/b2-1+;;;;/i1D,2D,3D2,4D2;1D2,2D,3D2;;;.
What are the key properties of ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol?
ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol has a molecular weight of 443.15 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol is sourced from PubChem (CID 160988256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).