1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone

C13H22O4 — CID 115814110

IUPAC1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone
SMILESCC1(C)CC(C(=O)C2COCCO2)C(C)(C)O1
InChIInChI=1S/C13H22O4/c1-12(2)7-9(13(3,4)17-12)11(14)10-8-15-5-6-16-10/h9-10H,5-8H2,1-4H3
InChIKeyADCNWVUTDKVILQ-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.56
Rot. Bonds2

About 1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone

1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone (PubChem CID 115814110) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone.

Molecular Properties

Compound Name1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone
PubChem CID115814110
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone
SMILESCC1(C)CC(C(=O)C2COCCO2)C(C)(C)O1
InChIInChI=1S/C13H22O4/c1-12(2)7-9(13(3,4)17-12)11(14)10-8-15-5-6-16-10/h9-10H,5-8H2,1-4H3
InChIKeyADCNWVUTDKVILQ-UHFFFAOYSA-N
XLogP1.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5,7,7-Tetramethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 10241485
(1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one
CID 11617236
Ethane;5-(1-methoxypropyl)-4-methyloxolan-3-one
CID 171099461
(1R,2R,4R,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10888609
(1S,5S)-4,4-dimethyl-3,8-dioxabicyclo[3.2.1]octan-6-one
CID 10964751
[(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate
CID 11106670
1,4-Dioxan-2-yl(oxolan-3-yl)methanone
CID 65350572
1-(2,6-Dioxaspiro[4.5]decan-9-yl)-2-methoxyethanone
CID 79913246
4-(3-Ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one
CID 79918061
4-(3-Methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one
CID 79918261
1-(2,6-Dioxaspiro[4.5]decan-9-yl)-2-methoxypropan-1-one
CID 79921177
1-(2,6-Dioxaspiro[4.5]decan-9-yl)-2-ethoxyethanone
CID 79921354

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone?
The IUPAC name of 1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone (CID 115814110) is 1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone.
What is the SMILES notation for 1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone?
The canonical SMILES for 1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone is CC1(C)CC(C(=O)C2COCCO2)C(C)(C)O1.
What is the InChIKey of 1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone?
The InChIKey is ADCNWVUTDKVILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-12(2)7-9(13(3,4)17-12)11(14)10-8-15-5-6-16-10/h9-10H,5-8H2,1-4H3.
What are the key properties of 1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone?
1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone has a molecular weight of 242.31 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone is sourced from PubChem (CID 115814110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).