tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane

C22H42O2 — CID 158149766

IUPACtert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
SMILESC.C.CC(C)(C)Cc1ccccc1.CC(C)(C)OC(=O)C(C)(C)C
InChIInChI=1S/C11H16.C9H18O2.2CH4/c1-11(2,3)9-10-7-5-4-6-8-10;1-8(2,3)7(10)11-9(4,5)6;;/h4-8H,9H2,1-3H3;1-6H3;2*1H4
InChIKeyFUYNRMBFOKNBNO-UHFFFAOYSA-N
MW338.58 g/mol
LogP6.92
Rot. Bonds1

About tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane

tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane (PubChem CID 158149766) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane.

Molecular Properties

Compound Nametert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
PubChem CID158149766
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Nametert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
SMILESC.C.CC(C)(C)Cc1ccccc1.CC(C)(C)OC(=O)C(C)(C)C
InChIInChI=1S/C11H16.C9H18O2.2CH4/c1-11(2,3)9-10-7-5-4-6-8-10;1-8(2,3)7(10)11-9(4,5)6;;/h4-8H,9H2,1-3H3;1-6H3;2*1H4
InChIKeyFUYNRMBFOKNBNO-UHFFFAOYSA-N
XLogP6.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
2,2-dimethylpropylbenzene;methanol
CID 157125736
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
[1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate
CID 134984846
1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate
CID 53242601
2,2-dimethylpropylbenzene;1-(furan-2-yl)-2,2-dimethylpropan-1-one;2-methoxy-2-methylpropane
CID 162078681
(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate
CID 19011409
2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid
CID 141197192
tert-butyl 2-cyano-2-formamido-3-phenylpropanoate
CID 15322935
tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate
CID 46854505

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane?
The IUPAC name of tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane (CID 158149766) is tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane.
What is the SMILES notation for tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane?
The canonical SMILES for tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane is C.C.CC(C)(C)Cc1ccccc1.CC(C)(C)OC(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane?
The InChIKey is FUYNRMBFOKNBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C9H18O2.2CH4/c1-11(2,3)9-10-7-5-4-6-8-10;1-8(2,3)7(10)11-9(4,5)6;;/h4-8H,9H2,1-3H3;1-6H3;2*1H4.
What are the key properties of tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane?
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane has a molecular weight of 338.58 g/mol, XLogP of 6.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane is sourced from PubChem (CID 158149766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).