1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione

C14H20O8 — CID 174988163

IUPAC1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione
SMILESO=C1CCC(=O)OCCCCO1.O=C1CCC(=O)OCCO1
InChIInChI=1S/C8H12O4.C6H8O4/c9-7-3-4-8(10)12-6-2-1-5-11-7;7-5-1-2-6(8)10-4-3-9-5/h1-6H2;1-4H2
InChIKeyIKZCDXHZOOTXLI-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.51
Rot. Bonds

About 1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione

1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione (PubChem CID 174988163) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione.

Molecular Properties

Compound Name1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione
PubChem CID174988163
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione
SMILESO=C1CCC(=O)OCCCCO1.O=C1CCC(=O)OCCO1
InChIInChI=1S/C8H12O4.C6H8O4/c9-7-3-4-8(10)12-6-2-1-5-11-7;7-5-1-2-6(8)10-4-3-9-5/h1-6H2;1-4H2
InChIKeyIKZCDXHZOOTXLI-UHFFFAOYSA-N
XLogP0.51
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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CID 121270960
1,6-dioxacyclohexadecane-2,5-dione
CID 22483454
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CID 175398471
diiminoazanium;1,6-dioxecane-2,5-dione
CID 175181810
bis(1,6-dioxacyclododecane-7,12-dione);1,4-dioxecane-5,10-dione;ethene
CID 159713832
chloroform;1,6-dioxecane-2,5-dione
CID 174729760
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
(213C)oxolan-2-one
CID 175700736
1,4,15,18-tetraoxacyclooctacosane-5,14,19,28-tetrone
CID 12581605
oxolan-2-one;yttrium
CID 157257098

Frequently Asked Questions

What is the IUPAC name of 1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione?
The IUPAC name of 1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione (CID 174988163) is 1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione.
What is the SMILES notation for 1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione?
The canonical SMILES for 1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione is O=C1CCC(=O)OCCCCO1.O=C1CCC(=O)OCCO1.
What is the InChIKey of 1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione?
The InChIKey is IKZCDXHZOOTXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C6H8O4/c9-7-3-4-8(10)12-6-2-1-5-11-7;7-5-1-2-6(8)10-4-3-9-5/h1-6H2;1-4H2.
What are the key properties of 1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione?
1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione has a molecular weight of 316.31 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione is sourced from PubChem (CID 174988163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).