tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate

C18H26O4 — CID 101184146

IUPACtert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
SMILESCC(C)(C)OC(=O)CCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26O4/c1-17(2,3)21-15(19)12-9-13-7-10-14(11-8-13)16(20)22-18(4,5)6/h7-8,10-11H,9,12H2,1-6H3
InChIKeyYWGONYWHCYPHJU-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate

tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate (PubChem CID 101184146) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
PubChem CID101184146
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nametert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
SMILESCC(C)(C)OC(=O)CCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26O4/c1-17(2,3)21-15(19)12-9-13-7-10-14(11-8-13)16(20)22-18(4,5)6/h7-8,10-11H,9,12H2,1-6H3
InChIKeyYWGONYWHCYPHJU-UHFFFAOYSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866
tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
CID 57288346
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate
CID 123323833
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The IUPAC name of tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate (CID 101184146) is tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The canonical SMILES for tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate is CC(C)(C)OC(=O)CCc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The InChIKey is YWGONYWHCYPHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-17(2,3)21-15(19)12-9-13-7-10-14(11-8-13)16(20)22-18(4,5)6/h7-8,10-11H,9,12H2,1-6H3.
What are the key properties of tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate has a molecular weight of 306.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate is sourced from PubChem (CID 101184146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).