5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate

C16H28O6 — CID 91705313

IUPAC5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate
SMILESCCC1(COC(=O)CCCC(=O)OCC(C)C)COCOC1
InChIInChI=1S/C16H28O6/c1-4-16(9-19-12-20-10-16)11-22-15(18)7-5-6-14(17)21-8-13(2)3/h13H,4-12H2,1-3H3
InChIKeyIMMXYWDWWCWWOV-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.30
Rot. Bonds9

About 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate

5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate (PubChem CID 91705313) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate.

Molecular Properties

Compound Name5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate
PubChem CID91705313
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate
SMILESCCC1(COC(=O)CCCC(=O)OCC(C)C)COCOC1
InChIInChI=1S/C16H28O6/c1-4-16(9-19-12-20-10-16)11-22-15(18)7-5-6-14(17)21-8-13(2)3/h13H,4-12H2,1-3H3
InChIKeyIMMXYWDWWCWWOV-UHFFFAOYSA-N
XLogP2.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate?
The IUPAC name of 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate (CID 91705313) is 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate.
What is the SMILES notation for 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate?
The canonical SMILES for 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate is CCC1(COC(=O)CCCC(=O)OCC(C)C)COCOC1.
What is the InChIKey of 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate?
The InChIKey is IMMXYWDWWCWWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-4-16(9-19-12-20-10-16)11-22-15(18)7-5-6-14(17)21-8-13(2)3/h13H,4-12H2,1-3H3.
What are the key properties of 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate?
5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate has a molecular weight of 316.39 g/mol, XLogP of 2.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-(2-methylpropyl) pentanedioate is sourced from PubChem (CID 91705313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).