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

C17H36O7 — CID 6452679

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methyloxirane);oxirane
SMILESC1CO1.CC1CO1.CC1CO1.CC1CO1.CCC(CO)(CO)CO
InChIInChI=1S/C6H14O3.3C3H6O.C2H4O/c1-2-6(3-7,4-8)5-9;3*1-3-2-4-3;1-2-3-1/h7-9H,2-5H2,1H3;3*3H,2H2,1H3;1-2H2
InChIKeyFXAOQGOIIAVPLK-UHFFFAOYSA-N
MW352.47 g/mol
LogP0.59
Rot. Bonds4

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

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methyloxirane);oxirane (PubChem CID 6452679) has the molecular formula C17H36O7 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methyloxirane);oxirane.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methyloxirane);oxirane
PubChem CID6452679
Molecular FormulaC17H36O7
Molecular Weight352.47 g/mol
Exact Mass352.25
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methyloxirane);oxirane
SMILESC1CO1.CC1CO1.CC1CO1.CC1CO1.CCC(CO)(CO)CO
InChIInChI=1S/C6H14O3.3C3H6O.C2H4O/c1-2-6(3-7,4-8)5-9;3*1-3-2-4-3;1-2-3-1/h7-9H,2-5H2,1H3;3*3H,2H2,1H3;1-2H2
InChIKeyFXAOQGOIIAVPLK-UHFFFAOYSA-N
XLogP0.59
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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;tris(2-methyloxirane);oxirane?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methyloxirane);oxirane (CID 6452679) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methyloxirane);oxirane.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methyloxirane);oxirane?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methyloxirane);oxirane is C1CO1.CC1CO1.CC1CO1.CC1CO1.CCC(CO)(CO)CO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methyloxirane);oxirane?
The InChIKey is FXAOQGOIIAVPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.3C3H6O.C2H4O/c1-2-6(3-7,4-8)5-9;3*1-3-2-4-3;1-2-3-1/h7-9H,2-5H2,1H3;3*3H,2H2,1H3;1-2H2.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methyloxirane);oxirane?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methyloxirane);oxirane has a molecular weight of 352.47 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 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;tris(2-methyloxirane);oxirane is sourced from PubChem (CID 6452679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).