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

C8H12O4 — CID 134917055

IUPAC2-(2-methoxy-2-oxoethyl)-2-methylbut-3-enoic acid
SMILESC=CC(C)(CC(=O)OC)C(=O)O
InChIInChI=1S/C8H12O4/c1-4-8(2,7(10)11)5-6(9)12-3/h4H,1,5H2,2-3H3,(H,10,11)
InChIKeyRPMKRIXFOGLBNY-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.83
Rot. Bonds4

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

2-(2-methoxy-2-oxoethyl)-2-methylbut-3-enoic acid (PubChem CID 134917055) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-(2-methoxy-2-oxoethyl)-2-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-(2-methoxy-2-oxoethyl)-2-methylbut-3-enoic acid
PubChem CID134917055
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-(2-methoxy-2-oxoethyl)-2-methylbut-3-enoic acid
SMILESC=CC(C)(CC(=O)OC)C(=O)O
InChIInChI=1S/C8H12O4/c1-4-8(2,7(10)11)5-6(9)12-3/h4H,1,5H2,2-3H3,(H,10,11)
InChIKeyRPMKRIXFOGLBNY-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

3-Methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid
CID 54359825
3-(Acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid
CID 102420760
2-Methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid
CID 102639880
3-Methoxycarbonyl-2,2-dimethylpent-4-enoic acid
CID 101805755
2,2-Bis(ethenyl)butanedioic acid
CID 19008517
3-Methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid
CID 19896007
2,2,3,3-Tetrakis(ethenyl)butanedioic acid
CID 22366958
3-Ethenoxycarbonylpent-4-enoic acid
CID 23373284
2,2-Bis(but-1-enyl)butanedioic acid
CID 54183717
2-(4-Methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid
CID 58764882
2-(4-Methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid
CID 59917242
3-[2-(Carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid
CID 87098714

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-oxoethyl)-2-methylbut-3-enoic acid?
The IUPAC name of 2-(2-methoxy-2-oxoethyl)-2-methylbut-3-enoic acid (CID 134917055) is 2-(2-methoxy-2-oxoethyl)-2-methylbut-3-enoic acid.
What is the SMILES notation for 2-(2-methoxy-2-oxoethyl)-2-methylbut-3-enoic acid?
The canonical SMILES for 2-(2-methoxy-2-oxoethyl)-2-methylbut-3-enoic acid is C=CC(C)(CC(=O)OC)C(=O)O.
What is the InChIKey of 2-(2-methoxy-2-oxoethyl)-2-methylbut-3-enoic acid?
The InChIKey is RPMKRIXFOGLBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-8(2,7(10)11)5-6(9)12-3/h4H,1,5H2,2-3H3,(H,10,11).
What are the key properties of 2-(2-methoxy-2-oxoethyl)-2-methylbut-3-enoic acid?
2-(2-methoxy-2-oxoethyl)-2-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)-2-methylbut-3-enoic acid is sourced from PubChem (CID 134917055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).