2-methylpropyl 3-benzoyl-4-methylpentanoate

C17H24O3 — CID 91536280

IUPAC2-methylpropyl 3-benzoyl-4-methylpentanoate
SMILESCC(C)COC(=O)CC(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C17H24O3/c1-12(2)11-20-16(18)10-15(13(3)4)17(19)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3
InChIKeyDKWCDEIORYIWJE-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.73
Rot. Bonds7

About 2-methylpropyl 3-benzoyl-4-methylpentanoate

2-methylpropyl 3-benzoyl-4-methylpentanoate (PubChem CID 91536280) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-methylpropyl 3-benzoyl-4-methylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 3-benzoyl-4-methylpentanoate
PubChem CID91536280
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-methylpropyl 3-benzoyl-4-methylpentanoate
SMILESCC(C)COC(=O)CC(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C17H24O3/c1-12(2)11-20-16(18)10-15(13(3)4)17(19)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3
InChIKeyDKWCDEIORYIWJE-UHFFFAOYSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl (3R)-4-amino-3-phenylbutanoate
CID 2057331
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate
CID 174639853
3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid
CID 154110308
2-methylpropyl 2-benzoylbenzoate
CID 142743650
(2S)-2-(2-methylpropoxy)-1,2-diphenylethanone
CID 736037
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
(2S,3R)-2-ethyl-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 15750969
2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate
CID 69305038
[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate
CID 69304060
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-benzoyl-4-methylpentanoate?
The IUPAC name of 2-methylpropyl 3-benzoyl-4-methylpentanoate (CID 91536280) is 2-methylpropyl 3-benzoyl-4-methylpentanoate.
What is the SMILES notation for 2-methylpropyl 3-benzoyl-4-methylpentanoate?
The canonical SMILES for 2-methylpropyl 3-benzoyl-4-methylpentanoate is CC(C)COC(=O)CC(C(=O)c1ccccc1)C(C)C.
What is the InChIKey of 2-methylpropyl 3-benzoyl-4-methylpentanoate?
The InChIKey is DKWCDEIORYIWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-12(2)11-20-16(18)10-15(13(3)4)17(19)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3.
What are the key properties of 2-methylpropyl 3-benzoyl-4-methylpentanoate?
2-methylpropyl 3-benzoyl-4-methylpentanoate has a molecular weight of 276.38 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-benzoyl-4-methylpentanoate is sourced from PubChem (CID 91536280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).