1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one

C12H22O2 — CID 12647338

IUPAC1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1OC1(C)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-10(2,3)8(13)9-12(7,14-9)11(4,5)6/h9H,1-7H3
InChIKeyMOMZZYCVOOJISA-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.81
Rot. Bonds1

About 1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one

1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 12647338) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
PubChem CID12647338
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1OC1(C)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-10(2,3)8(13)9-12(7,14-9)11(4,5)6/h9H,1-7H3
InChIKeyMOMZZYCVOOJISA-UHFFFAOYSA-N
XLogP2.81
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
CID 10535440
1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
CID 10821734
4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one
CID 79917628
2,2-dimethyl-1-(oxetan-3-yl)propan-1-one
CID 58961075
2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one
CID 135302142
1-[(2S,3S,5R,6R)-6-(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxan-2-yl]-2,2-dimethylpropan-1-one
CID 172518096
1-[(4S)-2,2-dimethyl-1,3-oxazinan-4-yl]-2,2-dimethylpropan-1-one
CID 166842958
2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one
CID 87794598
4-(2,2-dimethylpropanoyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 19385104
1-(4-acetyl-4-methylcyclohexyl)-2,2-dimethylpropan-1-one
CID 118217503
2,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
CID 69412912
2,2-dimethyl-1-(2-prop-1-en-2-ylcyclopropyl)propan-1-one
CID 130027282

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one (CID 12647338) is 1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1OC1(C)C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is MOMZZYCVOOJISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2,3)8(13)9-12(7,14-9)11(4,5)6/h9H,1-7H3.
What are the key properties of 1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one?
1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 12647338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).