2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane

C9H14O4 — CID 142845575

IUPAC2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane
SMILESC=C1C(=O)OC(C)(C)OC1=O.CC
InChIInChI=1S/C7H8O4.C2H6/c1-4-5(8)10-7(2,3)11-6(4)9;1-2/h1H2,2-3H3;1-2H3
InChIKeySMCSYVWUTLKOEL-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.40
Rot. Bonds

About 2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane

2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane (PubChem CID 142845575) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane.

Molecular Properties

Compound Name2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane
PubChem CID142845575
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane
SMILESC=C1C(=O)OC(C)(C)OC1=O.CC
InChIInChI=1S/C7H8O4.C2H6/c1-4-5(8)10-7(2,3)11-6(4)9;1-2/h1H2,2-3H3;1-2H3
InChIKeySMCSYVWUTLKOEL-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane?
The IUPAC name of 2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane (CID 142845575) is 2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane.
What is the SMILES notation for 2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane?
The canonical SMILES for 2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane is C=C1C(=O)OC(C)(C)OC1=O.CC.
What is the InChIKey of 2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane?
The InChIKey is SMCSYVWUTLKOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4.C2H6/c1-4-5(8)10-7(2,3)11-6(4)9;1-2/h1H2,2-3H3;1-2H3.
What are the key properties of 2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane?
2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane has a molecular weight of 186.21 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione;ethane is sourced from PubChem (CID 142845575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).