7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione

C12H20O4 — CID 57044956

IUPAC7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione
SMILESCC1CCCCOC(=O)CCC(=O)OC1C
InChIInChI=1S/C12H20O4/c1-9-5-3-4-8-15-11(13)6-7-12(14)16-10(9)2/h9-10H,3-8H2,1-2H3
InChIKeyWHHYBCHEGJOCFQ-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.06
Rot. Bonds

About 7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione

7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione (PubChem CID 57044956) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione.

Molecular Properties

Compound Name7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione
PubChem CID57044956
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione
SMILESCC1CCCCOC(=O)CCC(=O)OC1C
InChIInChI=1S/C12H20O4/c1-9-5-3-4-8-15-11(13)6-7-12(14)16-10(9)2/h9-10H,3-8H2,1-2H3
InChIKeyWHHYBCHEGJOCFQ-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione?
The IUPAC name of 7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione (CID 57044956) is 7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione.
What is the SMILES notation for 7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione?
The canonical SMILES for 7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione is CC1CCCCOC(=O)CCC(=O)OC1C.
What is the InChIKey of 7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione?
The InChIKey is WHHYBCHEGJOCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-9-5-3-4-8-15-11(13)6-7-12(14)16-10(9)2/h9-10H,3-8H2,1-2H3.
What are the key properties of 7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione?
7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione has a molecular weight of 228.29 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-1,6-dioxacyclododecane-2,5-dione is sourced from PubChem (CID 57044956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).