2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid

C8H12O4 — CID 123559555

IUPAC2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
SMILESC=C(C)C(CC(=O)OC)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(2)6(8(10)11)4-7(9)12-3/h6H,1,4H2,2-3H3,(H,10,11)
InChIKeyVKPABOMLMVVOML-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.83
Rot. Bonds4

About 2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid

2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid (PubChem CID 123559555) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
PubChem CID123559555
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
SMILESC=C(C)C(CC(=O)OC)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(2)6(8(10)11)4-7(9)12-3/h6H,1,4H2,2-3H3,(H,10,11)
InChIKeyVKPABOMLMVVOML-UHFFFAOYSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 90183215
3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid
CID 123615948
methyl 3-methylbutanoate;2-methylprop-2-enoic acid
CID 174979743
2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid
CID 118346927
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid
CID 4292399
(2S)-2-bromo-4-methoxy-4-oxobutanoic acid
CID 10656109
methyl 4-oxo-3-propanoylhexanoate
CID 50987809
acetic acid;methyl (3S)-3-amino-4-methylpentanoate
CID 119081529
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
CID 87358992
methyl 3-(1-hydroxyethyl)-5-methyl-4-methylidenehexanoate
CID 58226594
methyl 2-prop-1-en-2-yloxyacetate
CID 90436519

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid?
The IUPAC name of 2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid (CID 123559555) is 2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid?
The canonical SMILES for 2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid is C=C(C)C(CC(=O)OC)C(=O)O.
What is the InChIKey of 2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid?
The InChIKey is VKPABOMLMVVOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(2)6(8(10)11)4-7(9)12-3/h6H,1,4H2,2-3H3,(H,10,11).
What are the key properties of 2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid?
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid is sourced from PubChem (CID 123559555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).