2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol

C14H34O8 — CID 18620333

IUPAC2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol
SMILESCC(C)(C)C(O)O.CCC(CO)(CO)CO.OCC(O)CO
InChIInChI=1S/C6H14O3.C5H12O2.C3H8O3/c1-2-6(3-7,4-8)5-9;1-5(2,3)4(6)7;4-1-3(6)2-5/h7-9H,2-5H2,1H3;4,6-7H,1-3H3;3-6H,1-2H2
InChIKeyCHTRXDWTMDQLFF-UHFFFAOYSA-N
MW330.42 g/mol
LogP-1.97
Rot. Bonds6

About 2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol

2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol (PubChem CID 18620333) has the molecular formula C14H34O8 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol.

Molecular Properties

Compound Name2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol
PubChem CID18620333
Molecular FormulaC14H34O8
Molecular Weight330.42 g/mol
Exact Mass330.23
IUPAC Name2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol
SMILESCC(C)(C)C(O)O.CCC(CO)(CO)CO.OCC(O)CO
InChIInChI=1S/C6H14O3.C5H12O2.C3H8O3/c1-2-6(3-7,4-8)5-9;1-5(2,3)4(6)7;4-1-3(6)2-5/h7-9H,2-5H2,1H3;4,6-7H,1-3H3;3-6H,1-2H2
InChIKeyCHTRXDWTMDQLFF-UHFFFAOYSA-N
XLogP-1.97
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.42
LogP ≤ 5-1.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2,2-Bis(2,3-dihydroxypropoxymethyl)butoxy]propane-1,2-diol
CID 11439696
2-Ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol
CID 18619039
2,2-Dimethylbutane-1,3-diol;propane-1,2,3-triol
CID 19068540
2-Ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol)
CID 21467754
2-Ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol
CID 21924370
2-Ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol
CID 23443623
2,2-Bis(hydroxymethyl)propane-1,3-diol;butane-1,2,2,3-tetrol
CID 87217327
Ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol
CID 87924225
2-Ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(1-hydroxy-2,2-dimethylpropoxy)propane-1,2-diol
CID 88102129
3,3-Dimethylbutane-1,1,2,4-tetrol
CID 123962336
Butane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 157210368
Bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol
CID 157334735

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol?
The IUPAC name of 2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol (CID 18620333) is 2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol.
What is the SMILES notation for 2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol?
The canonical SMILES for 2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol is CC(C)(C)C(O)O.CCC(CO)(CO)CO.OCC(O)CO.
What is the InChIKey of 2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol?
The InChIKey is CHTRXDWTMDQLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C5H12O2.C3H8O3/c1-2-6(3-7,4-8)5-9;1-5(2,3)4(6)7;4-1-3(6)2-5/h7-9H,2-5H2,1H3;4,6-7H,1-3H3;3-6H,1-2H2.
What are the key properties of 2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol?
2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol has a molecular weight of 330.42 g/mol, XLogP of -1.97, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol is sourced from PubChem (CID 18620333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).