5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C10H14O5 — CID 54706178

IUPAC5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)C(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O5/c1-5(2)7(11)6-8(12)14-10(3,4)15-9(6)13/h5,11H,1-4H3
InChIKeyNGAIJVQVOJMDFH-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.29
Rot. Bonds1

About 5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 54706178) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID54706178
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)C(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O5/c1-5(2)7(11)6-8(12)14-10(3,4)15-9(6)13/h5,11H,1-4H3
InChIKeyNGAIJVQVOJMDFH-UHFFFAOYSA-N
XLogP1.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 54706178) is 5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(C)C(O)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NGAIJVQVOJMDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-5(2)7(11)6-8(12)14-10(3,4)15-9(6)13/h5,11H,1-4H3.
What are the key properties of 5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 214.22 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 54706178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).