tert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate

C18H24Cl2O3 — CID 164971192

IUPACtert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate
SMILESCC(CCC(=O)OC(C)(C)C)CCC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H24Cl2O3/c1-12(6-8-17(22)23-18(2,3)4)5-7-16(21)13-9-14(19)11-15(20)10-13/h9-12H,5-8H2,1-4H3
InChIKeyOZZJUBVZIXMYIP-UHFFFAOYSA-N
MW359.29 g/mol
LogP5.71
Rot. Bonds7

About tert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate

tert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate (PubChem CID 164971192) has the molecular formula C18H24Cl2O3 and a molecular weight of 359.29 g/mol. Its IUPAC name is tert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate.

Molecular Properties

Compound Nametert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate
PubChem CID164971192
Molecular FormulaC18H24Cl2O3
Molecular Weight359.29 g/mol
Exact Mass358.11
IUPAC Nametert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate
SMILESCC(CCC(=O)OC(C)(C)C)CCC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H24Cl2O3/c1-12(6-8-17(22)23-18(2,3)4)5-7-16(21)13-9-14(19)11-15(20)10-13/h9-12H,5-8H2,1-4H3
InChIKeyOZZJUBVZIXMYIP-UHFFFAOYSA-N
XLogP5.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.29
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-methylpentanoate
CID 14724205
tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115590823
tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate
CID 131875698
1-(4-chlorophenyl)-8-hydroxy-4,8-dimethylnonan-1-one
CID 146249327
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate
CID 58439497
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
tert-butyl 5-methyl-7-(4-methylphenyl)-7-oxoheptanoate
CID 158309959
tert-butyl 4,5-diaminopentanoate
CID 54288904
tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 172638936
tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 52778263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate?
The IUPAC name of tert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate (CID 164971192) is tert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate.
What is the SMILES notation for tert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate?
The canonical SMILES for tert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate is CC(CCC(=O)OC(C)(C)C)CCC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate?
The InChIKey is OZZJUBVZIXMYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2O3/c1-12(6-8-17(22)23-18(2,3)4)5-7-16(21)13-9-14(19)11-15(20)10-13/h9-12H,5-8H2,1-4H3.
What are the key properties of tert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate?
tert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate has a molecular weight of 359.29 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate is sourced from PubChem (CID 164971192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).