methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate

C18H26O4 — CID 82554234

IUPACmethyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(OC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C18H26O4/c1-12(2)22-16-9-7-13(11-14(16)18(3,4)5)15(19)8-10-17(20)21-6/h7,9,11-12H,8,10H2,1-6H3
InChIKeySWUYENBFLKNKOS-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.91
Rot. Bonds6

About methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate

methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate (PubChem CID 82554234) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate
PubChem CID82554234
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(OC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C18H26O4/c1-12(2)22-16-9-7-13(11-14(16)18(3,4)5)15(19)8-10-17(20)21-6/h7,9,11-12H,8,10H2,1-6H3
InChIKeySWUYENBFLKNKOS-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82263816
5-(3-tert-butyl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
CID 82263813
methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate
CID 82554235
methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate
CID 82554192
methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 95461156
methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82550072
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875
methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 95463518
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
methyl 4-(2-methoxy-5-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82553026
5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate
CID 82550663

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate (CID 82554234) is methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(OC(C)C)c(C(C)(C)C)c1.
What is the InChIKey of methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate?
The InChIKey is SWUYENBFLKNKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-12(2)22-16-9-7-13(11-14(16)18(3,4)5)15(19)8-10-17(20)21-6/h7,9,11-12H,8,10H2,1-6H3.
What are the key properties of methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate?
methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate has a molecular weight of 306.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 82554234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).