3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid

C12H22O6 — CID 162206805

IUPAC3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid
SMILESCC(=O)C(C)(C)C.COC(C)C(=O)OCC(=O)O
InChIInChI=1S/C6H10O5.C6H12O/c1-4(10-2)6(9)11-3-5(7)8;1-5(7)6(2,3)4/h4H,3H2,1-2H3,(H,7,8);1-4H3
InChIKeyZSHLJUHOPYJIBQ-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.27
Rot. Bonds4

About 3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid

3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid (PubChem CID 162206805) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid.

Molecular Properties

Compound Name3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid
PubChem CID162206805
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid
SMILESCC(=O)C(C)(C)C.COC(C)C(=O)OCC(=O)O
InChIInChI=1S/C6H10O5.C6H12O/c1-4(10-2)6(9)11-3-5(7)8;1-5(7)6(2,3)4/h4H,3H2,1-2H3,(H,7,8);1-4H3
InChIKeyZSHLJUHOPYJIBQ-UHFFFAOYSA-N
XLogP1.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane
CID 158497271
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]acetic acid
CID 14629047
ethyl 2-methoxypropanoate;2-methoxypropanoic acid
CID 161483069
2-(2-hydroxypropanoyloxy)acetic acid;2-oxopropyl 2-hydroxypropanoate
CID 160871325
2-methoxy-2-methylpentanoic acid;propyl 2-methoxypropanoate
CID 175770765
methyl 2-methoxypropanoate;hydrochloride
CID 174449160
bis(2-acetyloxyacetic acid);palladium
CID 156697217
3,3-dimethylbutan-2-one;2-methylbutane
CID 91459434
ethyl 4-methoxy-2,2-dimethyl-3-oxopentanoate
CID 79616726
[(2S)-3-oxobutan-2-yl] (2R)-2-methoxypropanoate;[(2R)-3-oxobutan-2-yl] (2S)-2-methoxypropanoate
CID 159152488
2-[2-(2-hydroxypropanoyloxy)acetyl]oxyacetic acid
CID 59117352
3,3-dimethylbutan-2-one;2-methoxy-3-methylbut-2-ene
CID 160868993

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid?
The IUPAC name of 3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid (CID 162206805) is 3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid.
What is the SMILES notation for 3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid?
The canonical SMILES for 3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid is CC(=O)C(C)(C)C.COC(C)C(=O)OCC(=O)O.
What is the InChIKey of 3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid?
The InChIKey is ZSHLJUHOPYJIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5.C6H12O/c1-4(10-2)6(9)11-3-5(7)8;1-5(7)6(2,3)4/h4H,3H2,1-2H3,(H,7,8);1-4H3.
What are the key properties of 3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid?
3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid has a molecular weight of 262.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid is sourced from PubChem (CID 162206805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).