4-(2-methylprop-1-enoxy)-4-oxobutanoic acid

C8H12O4 — CID 22402790

IUPAC4-(2-methylprop-1-enoxy)-4-oxobutanoic acid
SMILESCC(C)=COC(=O)CCC(=O)O
InChIInChI=1S/C8H12O4/c1-6(2)5-12-8(11)4-3-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyGQIJUAOZBDREOZ-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.32
Rot. Bonds4

About 4-(2-methylprop-1-enoxy)-4-oxobutanoic acid

4-(2-methylprop-1-enoxy)-4-oxobutanoic acid (PubChem CID 22402790) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-(2-methylprop-1-enoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methylprop-1-enoxy)-4-oxobutanoic acid
PubChem CID22402790
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-(2-methylprop-1-enoxy)-4-oxobutanoic acid
SMILESCC(C)=COC(=O)CCC(=O)O
InChIInChI=1S/C8H12O4/c1-6(2)5-12-8(11)4-3-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyGQIJUAOZBDREOZ-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-oxohept-5-enoic acid
CID 54106294
1-O-(3-hydroxypropyl) 6-O-(2-methylprop-1-enyl) hexanedioate
CID 151997401
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
butanedioic acid;ethaneperoxoic acid
CID 160919533
acetic acid;butanedioic acid;(E)-but-2-enedioic acid
CID 158453165
4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid
CID 174788075
iodomethane;4-methoxy-4-oxobutanoic acid
CID 87985757
4-oxo-4-[2-(2-sulfanylprop-1-enoxy)ethoxy]butanoic acid
CID 150156631
5-[2-(2-methylprop-1-enoxy)ethoxy]-5-oxopentanoic acid
CID 150693955
ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid
CID 87625292
acetamide;butanedioic acid
CID 175267619
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-1-enoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methylprop-1-enoxy)-4-oxobutanoic acid (CID 22402790) is 4-(2-methylprop-1-enoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methylprop-1-enoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methylprop-1-enoxy)-4-oxobutanoic acid is CC(C)=COC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-methylprop-1-enoxy)-4-oxobutanoic acid?
The InChIKey is GQIJUAOZBDREOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(2)5-12-8(11)4-3-7(9)10/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 4-(2-methylprop-1-enoxy)-4-oxobutanoic acid?
4-(2-methylprop-1-enoxy)-4-oxobutanoic acid has a molecular weight of 172.18 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-1-enoxy)-4-oxobutanoic acid is sourced from PubChem (CID 22402790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).