tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate

C19H28O3 — CID 158309959

IUPACtert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate
SMILESCc1ccc(C(=O)CC(C)CCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28O3/c1-14-9-11-16(12-10-14)17(20)13-15(2)7-6-8-18(21)22-19(3,4)5/h9-12,15H,6-8,13H2,1-5H3
InChIKeyBETXCQIAGJGXMD-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.72
Rot. Bonds7

About tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate

tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate (PubChem CID 158309959) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate.

Molecular Properties

Compound Nametert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate
PubChem CID158309959
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Nametert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate
SMILESCc1ccc(C(=O)CC(C)CCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28O3/c1-14-9-11-16(12-10-14)17(20)13-15(2)7-6-8-18(21)22-19(3,4)5/h9-12,15H,6-8,13H2,1-5H3
InChIKeyBETXCQIAGJGXMD-UHFFFAOYSA-N
XLogP4.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate
CID 58439497
tert-butyl 5-(4-bromophenyl)-5-oxopentanoate
CID 146502314
tert-butyl N-[(2R)-1-hydroxy-4-(4-methylphenyl)-4-oxobutan-2-yl]carbamate
CID 71508348
tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 172638936
3-amino-5,5-dimethyl-1-(4-methylphenyl)hexan-1-one
CID 116614561
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid
CID 22420412
tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 116836430
tert-butyl 4-[methyl-[(2S)-2-(4-methylphenoxy)propanoyl]amino]butanoate
CID 95289075
ditert-butyl pentanedioate
CID 3016405
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
tert-butyl 3-methyloctanoate
CID 118562795

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate?
The IUPAC name of tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate (CID 158309959) is tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate.
What is the SMILES notation for tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate?
The canonical SMILES for tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate is Cc1ccc(C(=O)CC(C)CCCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate?
The InChIKey is BETXCQIAGJGXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-14-9-11-16(12-10-14)17(20)13-15(2)7-6-8-18(21)22-19(3,4)5/h9-12,15H,6-8,13H2,1-5H3.
What are the key properties of tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate?
tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate has a molecular weight of 304.43 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate is sourced from PubChem (CID 158309959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).