2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione

C11H12O4 — CID 154287052

IUPAC2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCC1(C2OC(=O)CC(=O)O2)C=CC=CC1
InChIInChI=1S/C11H12O4/c1-11(5-3-2-4-6-11)10-14-8(12)7-9(13)15-10/h2-5,10H,6-7H2,1H3
InChIKeyZJAWTJCOOGZVCK-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.33
Rot. Bonds1

About 2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione

2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (PubChem CID 154287052) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
PubChem CID154287052
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCC1(C2OC(=O)CC(=O)O2)C=CC=CC1
InChIInChI=1S/C11H12O4/c1-11(5-3-2-4-6-11)10-14-8(12)7-9(13)15-10/h2-5,10H,6-7H2,1H3
InChIKeyZJAWTJCOOGZVCK-UHFFFAOYSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (CID 154287052) is 2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is CC1(C2OC(=O)CC(=O)O2)C=CC=CC1.
What is the InChIKey of 2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The InChIKey is ZJAWTJCOOGZVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-11(5-3-2-4-6-11)10-14-8(12)7-9(13)15-10/h2-5,10H,6-7H2,1H3.
What are the key properties of 2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione has a molecular weight of 208.21 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 154287052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).