2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid

C11H22O6 — CID 173272341

IUPAC2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid
SMILESCCOC=CC(=O)O.COOCC(C)(C)CO
InChIInChI=1S/C6H14O3.C5H8O3/c1-6(2,4-7)5-9-8-3;1-2-8-4-3-5(6)7/h7H,4-5H2,1-3H3;3-4H,2H2,1H3,(H,6,7)
InChIKeyVUEGDCHAVUJGOS-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.20
Rot. Bonds7

About 2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid

2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid (PubChem CID 173272341) has the molecular formula C11H22O6 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid
PubChem CID173272341
Molecular FormulaC11H22O6
Molecular Weight250.29 g/mol
Exact Mass250.14
IUPAC Name2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid
SMILESCCOC=CC(=O)O.COOCC(C)(C)CO
InChIInChI=1S/C6H14O3.C5H8O3/c1-6(2,4-7)5-9-8-3;1-2-8-4-3-5(6)7/h7H,4-5H2,1-3H3;3-4H,2H2,1H3,(H,6,7)
InChIKeyVUEGDCHAVUJGOS-UHFFFAOYSA-N
XLogP1.20
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethanol;3-ethoxyprop-2-enoic acid
CID 173210904
ethanol;3-ethoxyprop-2-enoic acid
CID 173050245
CID 88648696
CID 88648696
acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol
CID 159216451
boric acid;3-ethylperoxy-2,2-dimethylpropan-1-ol
CID 175109670
2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid)
CID 162215044
methyl 4-ethoxy-2-oxobut-3-enoate
CID 54443622
4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 159823844
tert-butyl (E)-4-ethoxy-2-oxobut-3-enoate
CID 167733695
3-ethoxy-2,2-dimethylpropan-1-ol
CID 12698285
5-methoxypenta-2,4-dienoic acid
CID 54531073
(Z)-but-2-enedioic acid;ethenoxyethane
CID 87901809

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid?
The IUPAC name of 2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid (CID 173272341) is 2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid.
What is the SMILES notation for 2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid?
The canonical SMILES for 2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid is CCOC=CC(=O)O.COOCC(C)(C)CO.
What is the InChIKey of 2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid?
The InChIKey is VUEGDCHAVUJGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C5H8O3/c1-6(2,4-7)5-9-8-3;1-2-8-4-3-5(6)7/h7H,4-5H2,1-3H3;3-4H,2H2,1H3,(H,6,7).
What are the key properties of 2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid?
2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid has a molecular weight of 250.29 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid is sourced from PubChem (CID 173272341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).