2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate

C11H15O4- — CID 101130253

IUPAC2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate
SMILESCC(C)=CCC1=C([O-])OC(C)(C)OC1=O
InChIInChI=1S/C11H16O4/c1-7(2)5-6-8-9(12)14-11(3,4)15-10(8)13/h5,12H,6H2,1-4H3/p-1
InChIKeyORVWLMVYCQBNMC-UHFFFAOYSA-M
MW211.24 g/mol
LogP1.22
Rot. Bonds2

About 2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate

2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate (PubChem CID 101130253) has the molecular formula C11H15O4- and a molecular weight of 211.24 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate
PubChem CID101130253
Molecular FormulaC11H15O4-
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Name2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate
SMILESCC(C)=CCC1=C([O-])OC(C)(C)OC1=O
InChIInChI=1S/C11H16O4/c1-7(2)5-6-8-9(12)14-11(3,4)15-10(8)13/h5,12H,6H2,1-4H3/p-1
InChIKeyORVWLMVYCQBNMC-UHFFFAOYSA-M
XLogP1.22
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2,2-Dimethyl-6-propyl-1,3-dioxin-4-one
CID 13352900
2,2-Dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate
CID 101130250
5-(Cyclopenta-2,4-dien-1-ylidenemethyl)-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
CID 134854697
2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one
CID 134966507
2,6-Dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one
CID 15038613
5-Ethyl-2,2,6-trimethyl-2H,4H-1,3-dioxin-4-one
CID 13157022
2,2-Dimethyl-6-(3-oxobutyl)-4H-1,3-dioxin-4-one
CID 14638423
6-Hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one
CID 58939827
6-methyl-3-(oxomethylidene)-4H-pyran-2-one
CID 152121136
(6S)-2-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undeca-2,9-dien-4-one
CID 163697262
2,2-Dimethyl-6-(2-methyl-3-oxoprop-2-enyl)-1,3-dioxin-4-one
CID 168984999

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate?
The IUPAC name of 2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate (CID 101130253) is 2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate.
What is the SMILES notation for 2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate?
The canonical SMILES for 2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate is CC(C)=CCC1=C([O-])OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate?
The InChIKey is ORVWLMVYCQBNMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O4/c1-7(2)5-6-8-9(12)14-11(3,4)15-10(8)13/h5,12H,6H2,1-4H3/p-1.
What are the key properties of 2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate?
2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate has a molecular weight of 211.24 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-methylbut-2-enyl)-6-oxo-1,3-dioxin-4-olate is sourced from PubChem (CID 101130253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).