methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate

C8H12O5 — CID 57150729

IUPACmethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)(C=O)COC(C)=O
InChIInChI=1S/C8H12O5/c1-6(10)13-5-8(2,4-9)7(11)12-3/h4H,5H2,1-3H3
InChIKeyVACOHBFKAKGKDT-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.07
Rot. Bonds4

About methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate

methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate (PubChem CID 57150729) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
PubChem CID57150729
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namemethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)(C=O)COC(C)=O
InChIInChI=1S/C8H12O5/c1-6(10)13-5-8(2,4-9)7(11)12-3/h4H,5H2,1-3H3
InChIKeyVACOHBFKAKGKDT-UHFFFAOYSA-N
XLogP-0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
CID 56981533
2,2-dimethylpropyl acetate
CID 13552
ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate
CID 10419963
methyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate
CID 156510626
methyl 2-(acetyloxymethyl)-2-butylhexanoate
CID 174735113
prop-2-enyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate
CID 126624457
[2-(4-hydroxyphenyl)-2-methylpropyl] acetate
CID 139774569
(3-acetyloxy-2,2-difluoropropyl) acetate
CID 59792531
tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate
CID 174505401
[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate
CID 134934783
methyl 4-acetyloxy-2,2,4-trimethylpentanoate
CID 153354555
[(2R)-2-amino-3-hydroxy-2-methylpropyl] acetate
CID 10844523

Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate?
The IUPAC name of methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate (CID 57150729) is methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate is COC(=O)C(C)(C=O)COC(C)=O.
What is the InChIKey of methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate?
The InChIKey is VACOHBFKAKGKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-6(10)13-5-8(2,4-9)7(11)12-3/h4H,5H2,1-3H3.
What are the key properties of methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate?
methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate has a molecular weight of 188.18 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 57150729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).