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

C9H20O5 — CID 87968606

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxiran-2-ylmethanol
SMILESCCC(CO)(CO)CO.OCC1CO1
InChIInChI=1S/C6H14O3.C3H6O2/c1-2-6(3-7,4-8)5-9;4-1-3-2-5-3/h7-9H,2-5H2,1H3;3-4H,1-2H2
InChIKeyNLNVJQBDXQLFBU-UHFFFAOYSA-N
MW208.25 g/mol
LogP-1.26
Rot. Bonds5

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

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxiran-2-ylmethanol (PubChem CID 87968606) has the molecular formula C9H20O5 and a molecular weight of 208.25 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxiran-2-ylmethanol.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxiran-2-ylmethanol
PubChem CID87968606
Molecular FormulaC9H20O5
Molecular Weight208.25 g/mol
Exact Mass208.13
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxiran-2-ylmethanol
SMILESCCC(CO)(CO)CO.OCC1CO1
InChIInChI=1S/C6H14O3.C3H6O2/c1-2-6(3-7,4-8)5-9;4-1-3-2-5-3/h7-9H,2-5H2,1H3;3-4H,1-2H2
InChIKeyNLNVJQBDXQLFBU-UHFFFAOYSA-N
XLogP-1.26
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxiran-2-ylmethanol?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxiran-2-ylmethanol (CID 87968606) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxiran-2-ylmethanol.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxiran-2-ylmethanol?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxiran-2-ylmethanol is CCC(CO)(CO)CO.OCC1CO1.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxiran-2-ylmethanol?
The InChIKey is NLNVJQBDXQLFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C3H6O2/c1-2-6(3-7,4-8)5-9;4-1-3-2-5-3/h7-9H,2-5H2,1H3;3-4H,1-2H2.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxiran-2-ylmethanol?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxiran-2-ylmethanol has a molecular weight of 208.25 g/mol, XLogP of -1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxiran-2-ylmethanol is sourced from PubChem (CID 87968606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).