2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol

C9H18O4 — CID 22253720

IUPAC2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)COCC1CO1
InChIInChI=1S/C9H18O4/c1-2-9(5-10,6-11)7-12-3-8-4-13-8/h8,10-11H,2-7H2,1H3
InChIKeyAVAKMVJIAVFKOA-UHFFFAOYSA-N
MW190.24 g/mol
LogP-0.22
Rot. Bonds7

About 2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol

2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol (PubChem CID 22253720) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol
PubChem CID22253720
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)COCC1CO1
InChIInChI=1S/C9H18O4/c1-2-9(5-10,6-11)7-12-3-8-4-13-8/h8,10-11H,2-7H2,1H3
InChIKeyAVAKMVJIAVFKOA-UHFFFAOYSA-N
XLogP-0.22
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(oxiran-2-ylmethoxymethyl)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol (CID 22253720) is 2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol is CCC(CO)(CO)COCC1CO1.
What is the InChIKey of 2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol?
The InChIKey is AVAKMVJIAVFKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-2-9(5-10,6-11)7-12-3-8-4-13-8/h8,10-11H,2-7H2,1H3.
What are the key properties of 2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol?
2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol has a molecular weight of 190.24 g/mol, XLogP of -0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(oxiran-2-ylmethoxymethyl)propane-1,3-diol is sourced from PubChem (CID 22253720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).