[2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate

C16H18O6 — CID 70128159

IUPAC[2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCc1ccccc1COC(=O)CC(C)=O
InChIInChI=1S/C16H18O6/c1-11(17)7-15(19)21-9-13-5-3-4-6-14(13)10-22-16(20)8-12(2)18/h3-6H,7-10H2,1-2H3
InChIKeyJKOHOPZHGXFJBQ-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.73
Rot. Bonds8

About [2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate

[2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate (PubChem CID 70128159) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is [2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate.

Molecular Properties

Compound Name[2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate
PubChem CID70128159
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCc1ccccc1COC(=O)CC(C)=O
InChIInChI=1S/C16H18O6/c1-11(17)7-15(19)21-9-13-5-3-4-6-14(13)10-22-16(20)8-12(2)18/h3-6H,7-10H2,1-2H3
InChIKeyJKOHOPZHGXFJBQ-UHFFFAOYSA-N
XLogP1.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-oxopentanoyloxymethyl)phenyl]methyl 4-methylpent-4-enoate
CID 122496099
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
[2-(carbamoyloxymethyl)phenyl]methyl carbamate
CID 23175354
benzyl 3-oxobutanoate;2-methylpentane
CID 174912081
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
benzyl 4,4,4-trideuterio-3-oxobutanoate
CID 172839141
propanamide;pyridin-2-ylmethyl 3-oxobutanoate
CID 175608980
benzene;ethyl 3-oxobutanoate
CID 142838221

Frequently Asked Questions

What is the IUPAC name of [2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate?
The IUPAC name of [2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate (CID 70128159) is [2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate.
What is the SMILES notation for [2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate?
The canonical SMILES for [2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate is CC(=O)CC(=O)OCc1ccccc1COC(=O)CC(C)=O.
What is the InChIKey of [2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate?
The InChIKey is JKOHOPZHGXFJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-11(17)7-15(19)21-9-13-5-3-4-6-14(13)10-22-16(20)8-12(2)18/h3-6H,7-10H2,1-2H3.
What are the key properties of [2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate?
[2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate has a molecular weight of 306.31 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate is sourced from PubChem (CID 70128159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).