2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid

C9H14O4 — CID 86706170

IUPAC2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid
SMILESC=CC1(C(=O)O)COC(C)(C)CO1
InChIInChI=1S/C9H14O4/c1-4-9(7(10)11)6-12-8(2,3)5-13-9/h4H,1,5-6H2,2-3H3,(H,10,11)
InChIKeyLSEGXLXRWMYQQF-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.82
Rot. Bonds2

About 2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid

2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid (PubChem CID 86706170) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid
PubChem CID86706170
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid
SMILESC=CC1(C(=O)O)COC(C)(C)CO1
InChIInChI=1S/C9H14O4/c1-4-9(7(10)11)6-12-8(2,3)5-13-9/h4H,1,5-6H2,2-3H3,(H,10,11)
InChIKeyLSEGXLXRWMYQQF-UHFFFAOYSA-N
XLogP0.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid?
The IUPAC name of 2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid (CID 86706170) is 2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid?
The canonical SMILES for 2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid is C=CC1(C(=O)O)COC(C)(C)CO1.
What is the InChIKey of 2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid?
The InChIKey is LSEGXLXRWMYQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-9(7(10)11)6-12-8(2,3)5-13-9/h4H,1,5-6H2,2-3H3,(H,10,11).
What are the key properties of 2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid?
2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5,5-dimethyl-1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 86706170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).