deuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol

C37H62I3N4O13P — CID 161097962

IUPACdeuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol
SMILESCC(CO)(CO)C(=O)O.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCC(CO)(CO)CO.COCCO.N#COCc1cccc(CN=C=O)c1.[2H]CI.[2H]P(I)I
InChIInChI=1S/C12H18N2O2.C10H8N2O2.C6H14O3.C5H10O4.C3H8O2.CH3I.HI2P/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;11-7-14-6-10-3-1-2-9(4-10)5-12-8-13;1-2-6(3-7,4-8)5-9;1-5(2-6,3-7)4(8)9;1-5-3-2-4;1-2;1-3-2/h10H,4-7H2,1-3H3;1-4H,5-6H2;7-9H,2-5H2,1H3;6-7H,2-3H2,1H3,(H,8,9);4H,2-3H2,1H3;1H3;3H/i;;;;;1D;3D
InChIKeyUIASNAKBEFIJDC-WRCCNVAJSA-N
MW1184.62 g/mol
LogP5.23
Rot. Bonds16

About deuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol

deuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol (PubChem CID 161097962) has the molecular formula C37H62I3N4O13P and a molecular weight of 1184.62 g/mol. Its IUPAC name is deuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol.

Molecular Properties

Compound Namedeuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol
PubChem CID161097962
Molecular FormulaC37H62I3N4O13P
Molecular Weight1184.62 g/mol
Exact Mass1184.13
IUPAC Namedeuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol
SMILESCC(CO)(CO)C(=O)O.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCC(CO)(CO)CO.COCCO.N#COCc1cccc(CN=C=O)c1.[2H]CI.[2H]P(I)I
InChIInChI=1S/C12H18N2O2.C10H8N2O2.C6H14O3.C5H10O4.C3H8O2.CH3I.HI2P/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;11-7-14-6-10-3-1-2-9(4-10)5-12-8-13;1-2-6(3-7,4-8)5-9;1-5(2-6,3-7)4(8)9;1-5-3-2-4;1-2;1-3-2/h10H,4-7H2,1-3H3;1-4H,5-6H2;7-9H,2-5H2,1H3;6-7H,2-3H2,1H3,(H,8,9);4H,2-3H2,1H3;1H3;3H/i;;;;;1D;3D
InChIKeyUIASNAKBEFIJDC-WRCCNVAJSA-N
XLogP5.23
TPSA289.22 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001184.62
LogP ≤ 55.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of deuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol?
The IUPAC name of deuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol (CID 161097962) is deuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol.
What is the SMILES notation for deuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol?
The canonical SMILES for deuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol is CC(CO)(CO)C(=O)O.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCC(CO)(CO)CO.COCCO.N#COCc1cccc(CN=C=O)c1.[2H]CI.[2H]P(I)I.
What is the InChIKey of deuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol?
The InChIKey is UIASNAKBEFIJDC-WRCCNVAJSA-N. The full InChI is InChI=1S/C12H18N2O2.C10H8N2O2.C6H14O3.C5H10O4.C3H8O2.CH3I.HI2P/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;11-7-14-6-10-3-1-2-9(4-10)5-12-8-13;1-2-6(3-7,4-8)5-9;1-5(2-6,3-7)4(8)9;1-5-3-2-4;1-2;1-3-2/h10H,4-7H2,1-3H3;1-4H,5-6H2;7-9H,2-5H2,1H3;6-7H,2-3H2,1H3,(H,8,9);4H,2-3H2,1H3;1H3;3H/i;;;;;1D;3D.
What are the key properties of deuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol?
deuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol has a molecular weight of 1184.62 g/mol, XLogP of 5.23, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol is sourced from PubChem (CID 161097962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).