(1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate

C11H14O4 — CID 14015468

IUPAC(1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate
SMILESCC(=O)OCC1(C)CC(=O)C=C(C)C1=O
InChIInChI=1S/C11H14O4/c1-7-4-9(13)5-11(3,10(7)14)6-15-8(2)12/h4H,5-6H2,1-3H3
InChIKeyYZCGURBQXQLNDT-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.04
Rot. Bonds2

About (1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate

(1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate (PubChem CID 14015468) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate
PubChem CID14015468
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate
SMILESCC(=O)OCC1(C)CC(=O)C=C(C)C1=O
InChIInChI=1S/C11H14O4/c1-7-4-9(13)5-11(3,10(7)14)6-15-8(2)12/h4H,5-6H2,1-3H3
InChIKeyYZCGURBQXQLNDT-UHFFFAOYSA-N
XLogP1.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate?
The IUPAC name of (1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate (CID 14015468) is (1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate.
What is the SMILES notation for (1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate?
The canonical SMILES for (1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate is CC(=O)OCC1(C)CC(=O)C=C(C)C1=O.
What is the InChIKey of (1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate?
The InChIKey is YZCGURBQXQLNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-7-4-9(13)5-11(3,10(7)14)6-15-8(2)12/h4H,5-6H2,1-3H3.
What are the key properties of (1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate?
(1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate has a molecular weight of 210.23 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate is sourced from PubChem (CID 14015468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).