tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate

C18H28O3 — CID 170191000

IUPACtert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate
SMILESCCC(C)(Oc1ccc(C(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28O3/c1-8-18(7,16(19)21-17(4,5)6)20-15-11-9-14(10-12-15)13(2)3/h9-13H,8H2,1-7H3
InChIKeyBAAUPEYLAZOUFP-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.70
Rot. Bonds5

About tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate

tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate (PubChem CID 170191000) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate
PubChem CID170191000
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nametert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate
SMILESCCC(C)(Oc1ccc(C(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28O3/c1-8-18(7,16(19)21-17(4,5)6)20-15-11-9-14(10-12-15)13(2)3/h9-13H,8H2,1-7H3
InChIKeyBAAUPEYLAZOUFP-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]phenyl]-(4-propan-2-ylphenyl)methanone
CID 145003434
1-(2-methylbutan-2-yloxy)-4-propan-2-ylbenzene
CID 118631923
2-methyl-2-(4-propan-2-ylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 10688529
ethyl 2-(4-aminophenoxy)-2-methylbutanoate
CID 59036055
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
ethyl 3-(4-methoxyphenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10522251
propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
CID 3054658
2,2-dimethyl-1-(4-propan-2-ylphenyl)butan-1-one
CID 62678406
1-(2,3-dimethylbut-3-en-2-yloxy)-4-propan-2-ylbenzene
CID 123728884
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
2,3-dimethyl-3-(4-propan-2-ylphenoxy)butan-2-ol
CID 175005292
tert-butyl N-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamate
CID 58790256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate?
The IUPAC name of tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate (CID 170191000) is tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate?
The canonical SMILES for tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate is CCC(C)(Oc1ccc(C(C)C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate?
The InChIKey is BAAUPEYLAZOUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-8-18(7,16(19)21-17(4,5)6)20-15-11-9-14(10-12-15)13(2)3/h9-13H,8H2,1-7H3.
What are the key properties of tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate?
tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate has a molecular weight of 292.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate is sourced from PubChem (CID 170191000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).