2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one

C12H14O3 — CID 146169834

IUPAC2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one
SMILES[2H]C([2H])(c1ccccc1)C1OC(=O)C(C)(C)O1
InChIInChI=1S/C12H14O3/c1-12(2)11(13)14-10(15-12)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/i8D2
InChIKeyZIYODDDYXWCIRN-MGVXTIMCSA-N
MW208.25 g/mol
LogP1.91
Rot. Bonds2

About 2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one

2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one (PubChem CID 146169834) has the molecular formula C12H14O3 and a molecular weight of 208.25 g/mol. Its IUPAC name is 2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one
PubChem CID146169834
Molecular FormulaC12H14O3
Molecular Weight208.25 g/mol
Exact Mass208.11
IUPAC Name2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one
SMILES[2H]C([2H])(c1ccccc1)C1OC(=O)C(C)(C)O1
InChIInChI=1S/C12H14O3/c1-12(2)11(13)14-10(15-12)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/i8D2
InChIKeyZIYODDDYXWCIRN-MGVXTIMCSA-N
XLogP1.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-6-benzyl-3,3-dimethylmorpholine-2,5-dione
CID 139058219
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CID 10261923
(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one
CID 10013127
3-benzyl-3-methyloxiran-2-amine
CID 130712281
(4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one
CID 122395053
4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole
CID 20718104
(3S)-3-benzyl-6-butyl-3-phenyl-1,4-dioxane-2,5-dione
CID 102521294
(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione
CID 14636618
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
(1,1-dideuterio-2-methylpropyl)benzene
CID 169068031
2-benzyl-2,6-dimethyloxane-3,4-dione
CID 123758723
2-benzyl-2H-furan-5-one
CID 13297886

Frequently Asked Questions

What is the IUPAC name of 2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of 2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one (CID 146169834) is 2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for 2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for 2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one is [2H]C([2H])(c1ccccc1)C1OC(=O)C(C)(C)O1.
What is the InChIKey of 2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one?
The InChIKey is ZIYODDDYXWCIRN-MGVXTIMCSA-N. The full InChI is InChI=1S/C12H14O3/c1-12(2)11(13)14-10(15-12)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/i8D2.
What are the key properties of 2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one?
2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one has a molecular weight of 208.25 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 146169834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).