tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate

C18H28O2 — CID 58439497

IUPACtert-butyl 5-methyl-4-(4-methylphenyl)hexanoate
SMILESCc1ccc(C(CCC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C18H28O2/c1-13(2)16(15-9-7-14(3)8-10-15)11-12-17(19)20-18(4,5)6/h7-10,13,16H,11-12H2,1-6H3
InChIKeyGYJHYJOYUDERDL-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.86
Rot. Bonds5

About tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate

tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate (PubChem CID 58439497) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate.

Molecular Properties

Compound Nametert-butyl 5-methyl-4-(4-methylphenyl)hexanoate
PubChem CID58439497
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nametert-butyl 5-methyl-4-(4-methylphenyl)hexanoate
SMILESCc1ccc(C(CCC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C18H28O2/c1-13(2)16(15-9-7-14(3)8-10-15)11-12-17(19)20-18(4,5)6/h7-10,13,16H,11-12H2,1-6H3
InChIKeyGYJHYJOYUDERDL-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate
CID 158309959
tert-butyl 4-methylpentanoate
CID 14724205
tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115590823
1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene
CID 58051727
5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate
CID 10924948
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate
CID 138660183
methyl N-[3-methyl-2-(4-methylphenyl)butyl]carbamate
CID 123813154
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10718113
tert-butyl (3R,4R)-4-(benzylideneamino)-4-(4-methylphenyl)-3-phenylbutanoate
CID 101029468
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate?
The IUPAC name of tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate (CID 58439497) is tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate.
What is the SMILES notation for tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate?
The canonical SMILES for tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate is Cc1ccc(C(CCC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate?
The InChIKey is GYJHYJOYUDERDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-13(2)16(15-9-7-14(3)8-10-15)11-12-17(19)20-18(4,5)6/h7-10,13,16H,11-12H2,1-6H3.
What are the key properties of tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate?
tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate has a molecular weight of 276.42 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate is sourced from PubChem (CID 58439497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).