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

C12H30O7 — CID 23443623

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol
SMILESCC(O)CO.CCC(CO)(CO)CO.OCCCO
InChIInChI=1S/C6H14O3.2C3H8O2/c1-2-6(3-7,4-8)5-9;1-3(5)2-4;4-2-1-3-5/h7-9H,2-5H2,1H3;3-5H,2H2,1H3;4-5H,1-3H2
InChIKeyVUMRBUWBZULDQT-UHFFFAOYSA-N
MW286.36 g/mol
LogP-1.92
Rot. Bonds7

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

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol (PubChem CID 23443623) has the molecular formula C12H30O7 and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol
PubChem CID23443623
Molecular FormulaC12H30O7
Molecular Weight286.36 g/mol
Exact Mass286.20
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol
SMILESCC(O)CO.CCC(CO)(CO)CO.OCCCO
InChIInChI=1S/C6H14O3.2C3H8O2/c1-2-6(3-7,4-8)5-9;1-3(5)2-4;4-2-1-3-5/h7-9H,2-5H2,1H3;3-5H,2H2,1H3;4-5H,1-3H2
InChIKeyVUMRBUWBZULDQT-UHFFFAOYSA-N
XLogP-1.92
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.36
LogP ≤ 5-1.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol (CID 23443623) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol is CC(O)CO.CCC(CO)(CO)CO.OCCCO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol?
The InChIKey is VUMRBUWBZULDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.2C3H8O2/c1-2-6(3-7,4-8)5-9;1-3(5)2-4;4-2-1-3-5/h7-9H,2-5H2,1H3;3-5H,2H2,1H3;4-5H,1-3H2.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol has a molecular weight of 286.36 g/mol, XLogP of -1.92, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol;propane-1,3-diol is sourced from PubChem (CID 23443623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).