benzyl 3-oxobutanoate;2-methylpentane

C17H26O3 — CID 174912081

IUPACbenzyl 3-oxobutanoate;2-methylpentane
SMILESCC(=O)CC(=O)OCc1ccccc1.CCCC(C)C
InChIInChI=1S/C11H12O3.C6H14/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10;1-4-5-6(2)3/h2-6H,7-8H2,1H3;6H,4-5H2,1-3H3
InChIKeyXJAYOJIMYSYCNG-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.15
Rot. Bonds6

About benzyl 3-oxobutanoate;2-methylpentane

benzyl 3-oxobutanoate;2-methylpentane (PubChem CID 174912081) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is benzyl 3-oxobutanoate;2-methylpentane.

Molecular Properties

Compound Namebenzyl 3-oxobutanoate;2-methylpentane
PubChem CID174912081
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namebenzyl 3-oxobutanoate;2-methylpentane
SMILESCC(=O)CC(=O)OCc1ccccc1.CCCC(C)C
InChIInChI=1S/C11H12O3.C6H14/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10;1-4-5-6(2)3/h2-6H,7-8H2,1H3;6H,4-5H2,1-3H3
InChIKeyXJAYOJIMYSYCNG-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 4,4,4-trideuterio-3-oxobutanoate
CID 172839141
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl benzoate;ethyl 3-oxobutanoate
CID 174984121
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
benzyl 3-(phenylmethoxyamino)butanoate
CID 13184090
benzyl 3-hydroxybutanoate
CID 562226
2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid
CID 58331723
benzyl 5-hydroxy-6-methyl-4-oxononanoate
CID 58262798
benzyl propanoate;hydrochloride
CID 140986165
[2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate
CID 70128159

Frequently Asked Questions

What is the IUPAC name of benzyl 3-oxobutanoate;2-methylpentane?
The IUPAC name of benzyl 3-oxobutanoate;2-methylpentane (CID 174912081) is benzyl 3-oxobutanoate;2-methylpentane.
What is the SMILES notation for benzyl 3-oxobutanoate;2-methylpentane?
The canonical SMILES for benzyl 3-oxobutanoate;2-methylpentane is CC(=O)CC(=O)OCc1ccccc1.CCCC(C)C.
What is the InChIKey of benzyl 3-oxobutanoate;2-methylpentane?
The InChIKey is XJAYOJIMYSYCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C6H14/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10;1-4-5-6(2)3/h2-6H,7-8H2,1H3;6H,4-5H2,1-3H3.
What are the key properties of benzyl 3-oxobutanoate;2-methylpentane?
benzyl 3-oxobutanoate;2-methylpentane has a molecular weight of 278.39 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-oxobutanoate;2-methylpentane is sourced from PubChem (CID 174912081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).