methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate

C21H30O5 — CID 152974649

IUPACmethyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate
SMILESCCC(CC)(CC(=O)c1ccc(CC(=O)OC(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C21H30O5/c1-7-21(8-2,19(24)25-6)14-17(22)16-11-9-15(10-12-16)13-18(23)26-20(3,4)5/h9-12H,7-8,13-14H2,1-6H3
InChIKeyUTEBWNARAPOJMK-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.12
Rot. Bonds8

About methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate

methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate (PubChem CID 152974649) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate
PubChem CID152974649
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namemethyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate
SMILESCCC(CC)(CC(=O)c1ccc(CC(=O)OC(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C21H30O5/c1-7-21(8-2,19(24)25-6)14-17(22)16-11-9-15(10-12-16)13-18(23)26-20(3,4)5/h9-12H,7-8,13-14H2,1-6H3
InChIKeyUTEBWNARAPOJMK-UHFFFAOYSA-N
XLogP4.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate
CID 160654875
tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate
CID 159057903
tert-butyl 2-[4-(1-methylcyclopropyl)phenyl]acetate
CID 118560274
tert-butyl 2-[4-[1-(hydroxyamino)ethyl]phenyl]acetate
CID 118421994
tert-butyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]acetate
CID 161289804
tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate
CID 129497400
tert-butyl 2-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetate
CID 121207700
tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate
CID 118560566
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
(2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 10803655
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
tert-butyl 2-(3-ethylphenyl)acetate
CID 71064752

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate (CID 152974649) is methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate is CCC(CC)(CC(=O)c1ccc(CC(=O)OC(C)(C)C)cc1)C(=O)OC.
What is the InChIKey of methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate?
The InChIKey is UTEBWNARAPOJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-7-21(8-2,19(24)25-6)14-17(22)16-11-9-15(10-12-16)13-18(23)26-20(3,4)5/h9-12H,7-8,13-14H2,1-6H3.
What are the key properties of methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate?
methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate has a molecular weight of 362.47 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-diethyl-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-4-oxobutanoate is sourced from PubChem (CID 152974649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).