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

C11H28O7 — CID 87924225

IUPACethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol
SMILESCC(O)CO.CCC(CO)(CO)CO.OCCO
InChIInChI=1S/C6H14O3.C3H8O2.C2H6O2/c1-2-6(3-7,4-8)5-9;1-3(5)2-4;3-1-2-4/h7-9H,2-5H2,1H3;3-5H,2H2,1H3;3-4H,1-2H2
InChIKeyAFFGDXMVXCWIDK-UHFFFAOYSA-N
MW272.34 g/mol
LogP-2.31
Rot. Bonds6

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

ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol (PubChem CID 87924225) has the molecular formula C11H28O7 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol.

Molecular Properties

Compound Nameethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol
PubChem CID87924225
Molecular FormulaC11H28O7
Molecular Weight272.34 g/mol
Exact Mass272.18
IUPAC Nameethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol
SMILESCC(O)CO.CCC(CO)(CO)CO.OCCO
InChIInChI=1S/C6H14O3.C3H8O2.C2H6O2/c1-2-6(3-7,4-8)5-9;1-3(5)2-4;3-1-2-4/h7-9H,2-5H2,1H3;3-5H,2H2,1H3;3-4H,1-2H2
InChIKeyAFFGDXMVXCWIDK-UHFFFAOYSA-N
XLogP-2.31
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.34
LogP ≤ 5-2.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol?
The IUPAC name of ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol (CID 87924225) is ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol.
What is the SMILES notation for ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol?
The canonical SMILES for ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol is CC(O)CO.CCC(CO)(CO)CO.OCCO.
What is the InChIKey of ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol?
The InChIKey is AFFGDXMVXCWIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C3H8O2.C2H6O2/c1-2-6(3-7,4-8)5-9;1-3(5)2-4;3-1-2-4/h7-9H,2-5H2,1H3;3-5H,2H2,1H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol?
ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol has a molecular weight of 272.34 g/mol, XLogP of -2.31, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol is sourced from PubChem (CID 87924225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).