1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

C14H28O9 — CID 175143575

IUPAC1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CO.O=C1CCC(=O)OCCO1.OCCO
InChIInChI=1S/C6H8O4.C6H14O3.C2H6O2/c7-5-1-2-6(8)10-4-3-9-5;1-2-6(3-7,4-8)5-9;3-1-2-4/h1-4H2;7-9H,2-5H2,1H3;3-4H,1-2H2
InChIKeyUHDBUFNOZIHWSP-UHFFFAOYSA-N
MW340.37 g/mol
LogP-1.80
Rot. Bonds5

About 1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 175143575) has the molecular formula C14H28O9 and a molecular weight of 340.37 g/mol. Its IUPAC name is 1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID175143575
Molecular FormulaC14H28O9
Molecular Weight340.37 g/mol
Exact Mass340.17
IUPAC Name1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CO.O=C1CCC(=O)OCCO1.OCCO
InChIInChI=1S/C6H8O4.C6H14O3.C2H6O2/c7-5-1-2-6(8)10-4-3-9-5;1-2-6(3-7,4-8)5-9;3-1-2-4/h1-4H2;7-9H,2-5H2,1H3;3-4H,1-2H2
InChIKeyUHDBUFNOZIHWSP-UHFFFAOYSA-N
XLogP-1.80
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol 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 1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (CID 175143575) is 1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is CCC(CO)(CO)CO.O=C1CCC(=O)OCCO1.OCCO.
What is the InChIKey of 1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is UHDBUFNOZIHWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C6H14O3.C2H6O2/c7-5-1-2-6(8)10-4-3-9-5;1-2-6(3-7,4-8)5-9;3-1-2-4/h1-4H2;7-9H,2-5H2,1H3;3-4H,1-2H2.
What are the key properties of 1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 340.37 g/mol, XLogP of -1.80, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxocane-5,8-dione;ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175143575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).