tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate

C19H30O3 — CID 152566620

IUPACtert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate
SMILESCCCC(C(=O)OC(C)(C)C)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C19H30O3/c1-8-9-16(17(20)22-19(5,6)7)14-10-12-15(13-11-14)21-18(2,3)4/h10-13,16H,8-9H2,1-7H3
InChIKeyYQPOZMDCFPLFJB-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.09
Rot. Bonds5

About tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate

tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate (PubChem CID 152566620) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate
PubChem CID152566620
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Nametert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate
SMILESCCCC(C(=O)OC(C)(C)C)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C19H30O3/c1-8-9-16(17(20)22-19(5,6)7)14-10-12-15(13-11-14)21-18(2,3)4/h10-13,16H,8-9H2,1-7H3
InChIKeyYQPOZMDCFPLFJB-UHFFFAOYSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate
CID 125468725
tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate
CID 118104955
methyl (2S)-2-(4-tert-butylphenyl)pentanoate
CID 93492943
ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate
CID 141289957
(1S,2R)-1-amino-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol
CID 171271183
2-amino-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetic acid
CID 77128830
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532
[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate
CID 145094437
2-(4-tert-butylphenyl)pentanamide
CID 10728355
5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate
CID 10924948
ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 171251286
4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 73011253

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate?
The IUPAC name of tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate (CID 152566620) is tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate.
What is the SMILES notation for tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate?
The canonical SMILES for tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate is CCCC(C(=O)OC(C)(C)C)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate?
The InChIKey is YQPOZMDCFPLFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-8-9-16(17(20)22-19(5,6)7)14-10-12-15(13-11-14)21-18(2,3)4/h10-13,16H,8-9H2,1-7H3.
What are the key properties of tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate?
tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate has a molecular weight of 306.45 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate is sourced from PubChem (CID 152566620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).