[3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate

C22H22O8 — CID 54454407

IUPAC[3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate
SMILESCC(=O)OC1=CC(=CC=C2C=C(OC(C)=O)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O
InChIInChI=1S/C22H22O8/c1-11(23)29-15-9-13(17(25)21(3,4)19(15)27)7-8-14-10-16(30-12(2)24)20(28)22(5,6)18(14)26/h7-10H,1-6H3
InChIKeyWXDWHYQMTVTICG-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.09
Rot. Bonds3

About [3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate

[3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate (PubChem CID 54454407) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is [3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate.

Molecular Properties

Compound Name[3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate
PubChem CID54454407
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name[3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate
SMILESCC(=O)OC1=CC(=CC=C2C=C(OC(C)=O)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O
InChIInChI=1S/C22H22O8/c1-11(23)29-15-9-13(17(25)21(3,4)19(15)27)7-8-14-10-16(30-12(2)24)20(28)22(5,6)18(14)26/h7-10H,1-6H3
InChIKeyWXDWHYQMTVTICG-UHFFFAOYSA-N
XLogP2.09
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate?
The IUPAC name of [3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate (CID 54454407) is [3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate.
What is the SMILES notation for [3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate?
The canonical SMILES for [3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate is CC(=O)OC1=CC(=CC=C2C=C(OC(C)=O)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O.
What is the InChIKey of [3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate?
The InChIKey is WXDWHYQMTVTICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O8/c1-11(23)29-15-9-13(17(25)21(3,4)19(15)27)7-8-14-10-16(30-12(2)24)20(28)22(5,6)18(14)26/h7-10H,1-6H3.
What are the key properties of [3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate?
[3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate has a molecular weight of 414.41 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate is sourced from PubChem (CID 54454407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).