2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione

C10H14O4 — CID 14241576

IUPAC2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione
SMILESC=CCC1(C)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O4/c1-5-6-10(4)7(11)13-9(2,3)14-8(10)12/h5H,1,6H2,2-4H3
InChIKeyPEUNYTMMLGQPQT-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.40
Rot. Bonds2

About 2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione

2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione (PubChem CID 14241576) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione
PubChem CID14241576
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione
SMILESC=CCC1(C)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O4/c1-5-6-10(4)7(11)13-9(2,3)14-8(10)12/h5H,1,6H2,2-4H3
InChIKeyPEUNYTMMLGQPQT-UHFFFAOYSA-N
XLogP1.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione (CID 14241576) is 2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione is C=CCC1(C)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione?
The InChIKey is PEUNYTMMLGQPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-6-10(4)7(11)13-9(2,3)14-8(10)12/h5H,1,6H2,2-4H3.
What are the key properties of 2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione?
2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione has a molecular weight of 198.22 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-5-prop-2-enyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 14241576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).