2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene

C16H28N2O6 — CID 173305735

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene
SMILESCCC(CO)(CO)CO.CO.Cc1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C7H8.C6H14O3.2CHNO.CH4O/c1-7-5-3-2-4-6-7;1-2-6(3-7,4-8)5-9;2*2-1-3;1-2/h2-6H,1H3;7-9H,2-5H2,1H3;2*2H;2H,1H3
InChIKeyZOUAYTHLWJHDMA-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.77
Rot. Bonds4

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene (PubChem CID 173305735) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene
PubChem CID173305735
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene
SMILESCCC(CO)(CO)CO.CO.Cc1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C7H8.C6H14O3.2CHNO.CH4O/c1-7-5-3-2-4-6-7;1-2-6(3-7,4-8)5-9;2*2-1-3;1-2/h2-6H,1H3;7-9H,2-5H2,1H3;2*2H;2H,1H3
InChIKeyZOUAYTHLWJHDMA-UHFFFAOYSA-N
XLogP0.77
TPSA162.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 50.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene
CID 174878058
2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene
CID 174588537
isocyanic acid;methane;toluene
CID 175045827
2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid;toluene
CID 174478735
carbamic acid;isocyanic acid;toluene;hydrochloride
CID 173096600
butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 159232448
ethanol;toluene;trihydrochloride
CID 175328160
azane;ethanol;toluene
CID 131739211
methanol;propanoic acid;toluene
CID 70424209
toluene;2,2,2-trifluoroethanol
CID 67743203
2-benzyl-2-ethylpropane-1,3-diol
CID 19862076
2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid
CID 175313364

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene (CID 173305735) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene is CCC(CO)(CO)CO.CO.Cc1ccccc1.N=C=O.N=C=O.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene?
The InChIKey is ZOUAYTHLWJHDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H14O3.2CHNO.CH4O/c1-7-5-3-2-4-6-7;1-2-6(3-7,4-8)5-9;2*2-1-3;1-2/h2-6H,1H3;7-9H,2-5H2,1H3;2*2H;2H,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene has a molecular weight of 344.41 g/mol, XLogP of 0.77, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene is sourced from PubChem (CID 173305735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).