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

C17H24O5 — CID 142653936

IUPAC[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24O5/c1-5-6-7-15(18)21-14-10-8-13(9-11-14)20-12-16(19)22-17(2,3)4/h8-11H,5-7,12H2,1-4H3
InChIKeySQJPEEMOLZYQDO-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.50
Rot. Bonds7

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

[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate (PubChem CID 142653936) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate.

Molecular Properties

Compound Name[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate
PubChem CID142653936
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24O5/c1-5-6-7-15(18)21-14-10-8-13(9-11-14)20-12-16(19)22-17(2,3)4/h8-11H,5-7,12H2,1-4H3
InChIKeySQJPEEMOLZYQDO-UHFFFAOYSA-N
XLogP3.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate
CID 58498087
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
4-pentanoyloxybenzoic acid
CID 22756882
[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate
CID 91331019
[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate
CID 154622048
(4-chlorophenyl) pentanoate
CID 532709
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate?
The IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate (CID 142653936) is [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate.
What is the SMILES notation for [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate?
The canonical SMILES for [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate is CCCCC(=O)Oc1ccc(OCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate?
The InChIKey is SQJPEEMOLZYQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-5-6-7-15(18)21-14-10-8-13(9-11-14)20-12-16(19)22-17(2,3)4/h8-11H,5-7,12H2,1-4H3.
What are the key properties of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate?
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate has a molecular weight of 308.37 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate is sourced from PubChem (CID 142653936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).