4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate

C19H32O6 — CID 126538716

IUPAC4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1CC(C)OCC1C(=O)OCC1CO1
InChIInChI=1S/C19H32O6/c1-4-6-7-14(5-2)9-24-18(20)16-8-13(3)22-12-17(16)19(21)25-11-15-10-23-15/h13-17H,4-12H2,1-3H3
InChIKeyHTMLSPHTBFBFLI-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.73
Rot. Bonds10

About 4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate

4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate (PubChem CID 126538716) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate
PubChem CID126538716
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1CC(C)OCC1C(=O)OCC1CO1
InChIInChI=1S/C19H32O6/c1-4-6-7-14(5-2)9-24-18(20)16-8-13(3)22-12-17(16)19(21)25-11-15-10-23-15/h13-17H,4-12H2,1-3H3
InChIKeyHTMLSPHTBFBFLI-UHFFFAOYSA-N
XLogP2.73
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate 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 4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate?
The IUPAC name of 4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate (CID 126538716) is 4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate.
What is the SMILES notation for 4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate?
The canonical SMILES for 4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate is CCCCC(CC)COC(=O)C1CC(C)OCC1C(=O)OCC1CO1.
What is the InChIKey of 4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate?
The InChIKey is HTMLSPHTBFBFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-4-6-7-14(5-2)9-24-18(20)16-8-13(3)22-12-17(16)19(21)25-11-15-10-23-15/h13-17H,4-12H2,1-3H3.
What are the key properties of 4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate?
4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate has a molecular weight of 356.46 g/mol, XLogP of 2.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate is sourced from PubChem (CID 126538716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).