tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate

C17H24O4 — CID 116659062

IUPACtert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
SMILESCC(=O)CCc1ccc(OCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24O4/c1-13(18)5-6-14-7-9-15(10-8-14)20-12-11-16(19)21-17(2,3)4/h7-10H,5-6,11-12H2,1-4H3
InChIKeyGUYOTACLBQHSEP-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.32
Rot. Bonds7

About tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate

tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate (PubChem CID 116659062) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
PubChem CID116659062
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nametert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
SMILESCC(=O)CCc1ccc(OCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24O4/c1-13(18)5-6-14-7-9-15(10-8-14)20-12-11-16(19)21-17(2,3)4/h7-10H,5-6,11-12H2,1-4H3
InChIKeyGUYOTACLBQHSEP-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 46841627
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
CID 115650921
4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one
CID 59531182
tert-butyl 3-[4-(1-methylcyclopropyl)phenoxy]propanoate
CID 59636847
4-(4-pent-3-ynoxyphenyl)butan-2-one
CID 104743737
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate
CID 57301381

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate?
The IUPAC name of tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate (CID 116659062) is tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate?
The canonical SMILES for tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate is CC(=O)CCc1ccc(OCCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate?
The InChIKey is GUYOTACLBQHSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-13(18)5-6-14-7-9-15(10-8-14)20-12-11-16(19)21-17(2,3)4/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate?
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate has a molecular weight of 292.38 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate is sourced from PubChem (CID 116659062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).