methyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate

C22H40O12 — CID 159601173

IUPACmethyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate
SMILESCCC(=O)O.CCC(=O)OC(=O)CC.CCC(=O)OC(C)(C)C(=O)OC.COC(=O)C(C)(C)O
InChIInChI=1S/C8H14O4.C6H10O3.C5H10O3.C3H6O2/c1-5-6(9)12-8(2,3)7(10)11-4;1-3-5(7)9-6(8)4-2;1-5(2,7)4(6)8-3;1-2-3(4)5/h5H2,1-4H3;3-4H2,1-2H3;7H,1-3H3;2H2,1H3,(H,4,5)
InChIKeyMLMRJGUTPJGYTH-UHFFFAOYSA-N
MW496.55 g/mol
LogP2.18
Rot. Bonds7

About methyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate

methyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate (PubChem CID 159601173) has the molecular formula C22H40O12 and a molecular weight of 496.55 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate
PubChem CID159601173
Molecular FormulaC22H40O12
Molecular Weight496.55 g/mol
Exact Mass496.25
IUPAC Namemethyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate
SMILESCCC(=O)O.CCC(=O)OC(=O)CC.CCC(=O)OC(C)(C)C(=O)OC.COC(=O)C(C)(C)O
InChIInChI=1S/C8H14O4.C6H10O3.C5H10O3.C3H6O2/c1-5-6(9)12-8(2,3)7(10)11-4;1-3-5(7)9-6(8)4-2;1-5(2,7)4(6)8-3;1-2-3(4)5/h5H2,1-4H3;3-4H2,1-2H3;7H,1-3H3;2H2,1H3,(H,4,5)
InChIKeyMLMRJGUTPJGYTH-UHFFFAOYSA-N
XLogP2.18
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-2-propanoyloxypropanoate
CID 54231226
acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid
CID 162179990
butyl 2-methyl-2-propanoyloxypropanoate
CID 153381899
propanoyl (113C)propanoate
CID 91179573
methyl 2-ethylsulfanylcarbonyloxy-2-methylpropanoate
CID 166094811
propanoic acid;yttrium
CID 59015039
tert-butyl propanoate;hydrobromide
CID 172778720
1,1-dihydroxypropyl propanoate
CID 140990994
zinc;propanoic acid;dichloride
CID 173391175
CID 91279808
CID 91279808
propanoyl 2-hydroxy-2-methylpentanoate
CID 175004334
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate?
The IUPAC name of methyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate (CID 159601173) is methyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate is CCC(=O)O.CCC(=O)OC(=O)CC.CCC(=O)OC(C)(C)C(=O)OC.COC(=O)C(C)(C)O.
What is the InChIKey of methyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate?
The InChIKey is MLMRJGUTPJGYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C6H10O3.C5H10O3.C3H6O2/c1-5-6(9)12-8(2,3)7(10)11-4;1-3-5(7)9-6(8)4-2;1-5(2,7)4(6)8-3;1-2-3(4)5/h5H2,1-4H3;3-4H2,1-2H3;7H,1-3H3;2H2,1H3,(H,4,5).
What are the key properties of methyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate?
methyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate has a molecular weight of 496.55 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate is sourced from PubChem (CID 159601173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).