2,2-dimethyl-5-methylidene-1,3-dioxan-4-one

C7H10O3 — CID 19853581

IUPAC2,2-dimethyl-5-methylidene-1,3-dioxan-4-one
SMILESC=C1COC(C)(C)OC1=O
InChIInChI=1S/C7H10O3/c1-5-4-9-7(2,3)10-6(5)8/h1,4H2,2-3H3
InChIKeyNJHOLWSNLCTAKQ-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.85
Rot. Bonds

About 2,2-dimethyl-5-methylidene-1,3-dioxan-4-one

2,2-dimethyl-5-methylidene-1,3-dioxan-4-one (PubChem CID 19853581) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 2,2-dimethyl-5-methylidene-1,3-dioxan-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-methylidene-1,3-dioxan-4-one
PubChem CID19853581
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name2,2-dimethyl-5-methylidene-1,3-dioxan-4-one
SMILESC=C1COC(C)(C)OC1=O
InChIInChI=1S/C7H10O3/c1-5-4-9-7(2,3)10-6(5)8/h1,4H2,2-3H3
InChIKeyNJHOLWSNLCTAKQ-UHFFFAOYSA-N
XLogP0.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-methylidene-1,3-dioxan-4-one?
The IUPAC name of 2,2-dimethyl-5-methylidene-1,3-dioxan-4-one (CID 19853581) is 2,2-dimethyl-5-methylidene-1,3-dioxan-4-one.
What is the SMILES notation for 2,2-dimethyl-5-methylidene-1,3-dioxan-4-one?
The canonical SMILES for 2,2-dimethyl-5-methylidene-1,3-dioxan-4-one is C=C1COC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-methylidene-1,3-dioxan-4-one?
The InChIKey is NJHOLWSNLCTAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-5-4-9-7(2,3)10-6(5)8/h1,4H2,2-3H3.
What are the key properties of 2,2-dimethyl-5-methylidene-1,3-dioxan-4-one?
2,2-dimethyl-5-methylidene-1,3-dioxan-4-one has a molecular weight of 142.15 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-methylidene-1,3-dioxan-4-one is sourced from PubChem (CID 19853581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).