bis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate

C19H32O8 — CID 91719374

IUPACbis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
SMILESCCC1(COC(=O)CCCC(=O)OCC2(CC)COCOC2)COCOC1
InChIInChI=1S/C19H32O8/c1-3-18(8-22-14-23-9-18)12-26-16(20)6-5-7-17(21)27-13-19(4-2)10-24-15-25-11-19/h3-15H2,1-2H3
InChIKeyFXTONUMDXWNAEJ-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.04
Rot. Bonds10

About bis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate

bis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate (PubChem CID 91719374) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is bis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate.

Molecular Properties

Compound Namebis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
PubChem CID91719374
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Namebis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
SMILESCCC1(COC(=O)CCCC(=O)OCC2(CC)COCOC2)COCOC1
InChIInChI=1S/C19H32O8/c1-3-18(8-22-14-23-9-18)12-26-16(20)6-5-7-17(21)27-13-19(4-2)10-24-15-25-11-19/h3-15H2,1-2H3
InChIKeyFXTONUMDXWNAEJ-UHFFFAOYSA-N
XLogP2.04
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze bis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate 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 bis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
The IUPAC name of bis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate (CID 91719374) is bis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate.
What is the SMILES notation for bis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
The canonical SMILES for bis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate is CCC1(COC(=O)CCCC(=O)OCC2(CC)COCOC2)COCOC1.
What is the InChIKey of bis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
The InChIKey is FXTONUMDXWNAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O8/c1-3-18(8-22-14-23-9-18)12-26-16(20)6-5-7-17(21)27-13-19(4-2)10-24-15-25-11-19/h3-15H2,1-2H3.
What are the key properties of bis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
bis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate has a molecular weight of 388.46 g/mol, XLogP of 2.04, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate is sourced from PubChem (CID 91719374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).