1,3-dioxacycloundecane-2,5-dione

C9H14O4 — CID 150660473

IUPAC1,3-dioxacycloundecane-2,5-dione
SMILESO=C1CCCCCCOC(=O)OC1
InChIInChI=1S/C9H14O4/c10-8-5-3-1-2-4-6-12-9(11)13-7-8/h1-7H2
InChIKeyJDUBYNYKMAREAK-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.67
Rot. Bonds

About 1,3-dioxacycloundecane-2,5-dione

1,3-dioxacycloundecane-2,5-dione (PubChem CID 150660473) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1,3-dioxacycloundecane-2,5-dione.

Molecular Properties

Compound Name1,3-dioxacycloundecane-2,5-dione
PubChem CID150660473
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name1,3-dioxacycloundecane-2,5-dione
SMILESO=C1CCCCCCOC(=O)OC1
InChIInChI=1S/C9H14O4/c10-8-5-3-1-2-4-6-12-9(11)13-7-8/h1-7H2
InChIKeyJDUBYNYKMAREAK-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxacycloundecane-2,5-dione?
The IUPAC name of 1,3-dioxacycloundecane-2,5-dione (CID 150660473) is 1,3-dioxacycloundecane-2,5-dione.
What is the SMILES notation for 1,3-dioxacycloundecane-2,5-dione?
The canonical SMILES for 1,3-dioxacycloundecane-2,5-dione is O=C1CCCCCCOC(=O)OC1.
What is the InChIKey of 1,3-dioxacycloundecane-2,5-dione?
The InChIKey is JDUBYNYKMAREAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c10-8-5-3-1-2-4-6-12-9(11)13-7-8/h1-7H2.
What are the key properties of 1,3-dioxacycloundecane-2,5-dione?
1,3-dioxacycloundecane-2,5-dione has a molecular weight of 186.21 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxacycloundecane-2,5-dione is sourced from PubChem (CID 150660473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).