1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one

C13H22O4 — CID 12990201

IUPAC1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)C(C)C
InChIInChI=1S/C13H22O4/c1-7(2)9(14)11-12(10(15)8(3)4)17-13(5,6)16-11/h7-8,11-12H,1-6H3/t11-,12-/m0/s1
InChIKeyBGVKVVXMMOUWSJ-RYUDHWBXSA-N
MW242.31 g/mol
LogP1.96
Rot. Bonds4

About 1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one

1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one (PubChem CID 12990201) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one
PubChem CID12990201
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)C(C)C
InChIInChI=1S/C13H22O4/c1-7(2)9(14)11-12(10(15)8(3)4)17-13(5,6)16-11/h7-8,11-12H,1-6H3/t11-,12-/m0/s1
InChIKeyBGVKVVXMMOUWSJ-RYUDHWBXSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

1-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]pentan-1-one
CID 49780958
1-[(4R,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 134856789
[(4R,5R)-5-(cyclohexanecarbonyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-cyclohexylmethanone
CID 12990202
2,2-Dimethyl-5-(2-methylpropyl)-1,3-dioxolane-4-carbaldehyde
CID 19005242
cyclohexyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone
CID 22843766
(4S,5R)-2,2-Dimethyl-4-isobutyl-5-formyl-1,3-dioxolane
CID 56999087
[(4S,5S)-5-(cyclopentanecarbonyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-cyclopentylmethanone
CID 59045181
1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone
CID 59163728
1-[(5R)-5-(2,2-dimethylpropanoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylpropan-1-one
CID 59771904
1-[(5S)-5-(2,2-dimethylpropanoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylpropan-1-one
CID 59771928
1-[(5S)-2,2-dimethyl-5-propanoyl-1,3-dioxolan-4-yl]propan-1-one
CID 68346058
1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexane-1,2-dione
CID 70597960

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one (CID 12990201) is 1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one is CC(C)C(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)C(C)C.
What is the InChIKey of 1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one?
The InChIKey is BGVKVVXMMOUWSJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22O4/c1-7(2)9(14)11-12(10(15)8(3)4)17-13(5,6)16-11/h7-8,11-12H,1-6H3/t11-,12-/m0/s1.
What are the key properties of 1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one?
1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one has a molecular weight of 242.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 12990201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).