2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one

C10H14O3 — CID 15536939

IUPAC2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one
SMILESC=CCC1=C(C)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O3/c1-5-6-8-7(2)12-10(3,4)13-9(8)11/h5H,1,6H2,2-4H3
InChIKeyNOZXVWRSGWTKFD-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.15
Rot. Bonds2

About 2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one

2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one (PubChem CID 15536939) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one
PubChem CID15536939
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one
SMILESC=CCC1=C(C)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O3/c1-5-6-8-7(2)12-10(3,4)13-9(8)11/h5H,1,6H2,2-4H3
InChIKeyNOZXVWRSGWTKFD-UHFFFAOYSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-6-(2-oxopropyl)-2,4-dihydro-1,3-dioxin-4-one
CID 14638420
5-But-2-enyl-4-methoxy-6-methylpyran-2-one
CID 86084829
Novaezelandin A
CID 101379190
4-Hydroxy-6-methyl-3-(prop-2-en-1-yl)-2H-pyran-2-one
CID 54714466
6-ethyl-2,2-dimethyl-4H-1,3-dioxin-4-one
CID 10942701
2,2-Dimethyl-6-propyl-1,3-dioxin-4-one
CID 13352900
6-ethyl-2,2,5-trimethyl-4H-1,3-dioxin-4-one
CID 15062832
ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate
CID 10512168
6-But-3-enyl-2,2-dimethyl-1,3-dioxin-4-one
CID 11506561
3,4-Diethyl-6-methylpyran-2-one
CID 13790290
2,2-Dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate
CID 101130250
2,2-Dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate
CID 101130253

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one?
The IUPAC name of 2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one (CID 15536939) is 2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one.
What is the SMILES notation for 2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one?
The canonical SMILES for 2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one is C=CCC1=C(C)OC(C)(C)OC1=O.
What is the InChIKey of 2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one?
The InChIKey is NOZXVWRSGWTKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-6-8-7(2)12-10(3,4)13-9(8)11/h5H,1,6H2,2-4H3.
What are the key properties of 2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one?
2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one has a molecular weight of 182.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-5-prop-2-enyl-1,3-dioxin-4-one is sourced from PubChem (CID 15536939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).