6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one

C9H14O5 — CID 10608161

IUPAC6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCC(OO)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C9H14O5/c1-4-6(14-11)7-5-8(10)13-9(2,3)12-7/h5-6,11H,4H2,1-3H3
InChIKeyQANCPPCWERHRHY-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.45
Rot. Bonds3

About 6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one

6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 10608161) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID10608161
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCC(OO)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C9H14O5/c1-4-6(14-11)7-5-8(10)13-9(2,3)12-7/h5-6,11H,4H2,1-3H3
InChIKeyQANCPPCWERHRHY-UHFFFAOYSA-N
XLogP1.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one
CID 11780245
2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one
CID 11300299
6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 10421304
2,2-dimethyl-6-trimethylsilyloxy-1,3-dioxin-4-one
CID 69047443
methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 57380037
6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 19096634
6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one
CID 101444028
[3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate
CID 22050786
6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 6710162
2,2-dimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one
CID 134966591
6-(2-ethenoxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 10978671
4-ethyl-5,5-dimethylfuran-2-one
CID 86168060

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one (CID 10608161) is 6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one is CCC(OO)C1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is QANCPPCWERHRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-6(14-11)7-5-8(10)13-9(2,3)12-7/h5-6,11H,4H2,1-3H3.
What are the key properties of 6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one?
6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 202.21 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 10608161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).