ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate

C11H20O5 — CID 24742803

IUPACethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate
SMILESCCOC(=O)C1(C)OCC(CCCO)CO1
InChIInChI=1S/C11H20O5/c1-3-14-10(13)11(2)15-7-9(8-16-11)5-4-6-12/h9,12H,3-8H2,1-2H3
InChIKeyKXQIXPHDMXRBHA-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.70
Rot. Bonds5

About ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate

ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate (PubChem CID 24742803) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate
PubChem CID24742803
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Nameethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate
SMILESCCOC(=O)C1(C)OCC(CCCO)CO1
InChIInChI=1S/C11H20O5/c1-3-14-10(13)11(2)15-7-9(8-16-11)5-4-6-12/h9,12H,3-8H2,1-2H3
InChIKeyKXQIXPHDMXRBHA-UHFFFAOYSA-N
XLogP0.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate?
The IUPAC name of ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate (CID 24742803) is ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate is CCOC(=O)C1(C)OCC(CCCO)CO1.
What is the InChIKey of ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate?
The InChIKey is KXQIXPHDMXRBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-3-14-10(13)11(2)15-7-9(8-16-11)5-4-6-12/h9,12H,3-8H2,1-2H3.
What are the key properties of ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate?
ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-hydroxypropyl)-2-methyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 24742803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).