6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one

C11H16O4 — CID 12015485

IUPAC6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one
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
InChIKeyORVWLMVYCQBNMC-UHFFFAOYSA-N
MW212.24 g/mol
LogP2.42
Rot. Bonds2

About 6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one

6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one (PubChem CID 12015485) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one
PubChem CID12015485
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one
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
InChIKeyORVWLMVYCQBNMC-UHFFFAOYSA-N
XLogP2.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
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-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
carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)
CID 134861249
2,6-Dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one
CID 15038613
6-Hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one
CID 58939827
3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one
CID 67762758
[(Z)-1-butanoyloxy-1,3-dihydroxyhex-2-enyl] butanoate
CID 140295245
5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane
CID 143456648
(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
2,2-Dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one
CID 175925890
6-Hydroxy-2,2-dimethyl-5-prop-2-enyl-1,3-dioxin-4-one
CID 12015481

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one?
The IUPAC name of 6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one (CID 12015485) is 6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one.
What is the SMILES notation for 6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one?
The canonical SMILES for 6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one is CC(C)=CCC1=C(O)OC(C)(C)OC1=O.
What is the InChIKey of 6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one?
The InChIKey is ORVWLMVYCQBNMC-UHFFFAOYSA-N. 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.
What are the key properties of 6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one?
6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one has a molecular weight of 212.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-dioxin-4-one is sourced from PubChem (CID 12015485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).