tert-butyl 3-(3-tert-butylphenoxy)propanoate

C17H26O3 — CID 116659158

IUPACtert-butyl 3-(3-tert-butylphenoxy)propanoate
SMILESCC(C)(C)OC(=O)CCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C17H26O3/c1-16(2,3)13-8-7-9-14(12-13)19-11-10-15(18)20-17(4,5)6/h7-9,12H,10-11H2,1-6H3
InChIKeyPFEWWFCYTWFPAL-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl 3-(3-tert-butylphenoxy)propanoate

tert-butyl 3-(3-tert-butylphenoxy)propanoate (PubChem CID 116659158) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is tert-butyl 3-(3-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-tert-butylphenoxy)propanoate
PubChem CID116659158
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nametert-butyl 3-(3-tert-butylphenoxy)propanoate
SMILESCC(C)(C)OC(=O)CCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C17H26O3/c1-16(2,3)13-8-7-9-14(12-13)19-11-10-15(18)20-17(4,5)6/h7-9,12H,10-11H2,1-6H3
InChIKeyPFEWWFCYTWFPAL-UHFFFAOYSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate
CID 116659124
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
1-(3-tert-butylphenoxy)-4-methylpentan-3-one
CID 39351110
2-(3-tert-butylphenoxy)ethyl acetate
CID 20619578
tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate
CID 144887862
tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate
CID 69213221
3-(3-tert-butylphenoxy)-N'-hydroxypropanimidamide
CID 43169674
tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate
CID 116659260
4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 79359889
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
3-(3-tert-butylphenoxy)propanimidamide
CID 43351835
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-tert-butylphenoxy)propanoate?
The IUPAC name of tert-butyl 3-(3-tert-butylphenoxy)propanoate (CID 116659158) is tert-butyl 3-(3-tert-butylphenoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(3-tert-butylphenoxy)propanoate?
The canonical SMILES for tert-butyl 3-(3-tert-butylphenoxy)propanoate is CC(C)(C)OC(=O)CCOc1cccc(C(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(3-tert-butylphenoxy)propanoate?
The InChIKey is PFEWWFCYTWFPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-16(2,3)13-8-7-9-14(12-13)19-11-10-15(18)20-17(4,5)6/h7-9,12H,10-11H2,1-6H3.
What are the key properties of tert-butyl 3-(3-tert-butylphenoxy)propanoate?
tert-butyl 3-(3-tert-butylphenoxy)propanoate has a molecular weight of 278.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-tert-butylphenoxy)propanoate is sourced from PubChem (CID 116659158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).