4-(3-methylbut-2-enoxy)-4-oxobutanoic acid

C9H14O4 — CID 141051196

IUPAC4-(3-methylbut-2-enoxy)-4-oxobutanoic acid
SMILESCC(C)=CCOC(=O)CCC(=O)O
InChIInChI=1S/C9H14O4/c1-7(2)5-6-13-9(12)4-3-8(10)11/h5H,3-4,6H2,1-2H3,(H,10,11)
InChIKeyTUVVWDQJTHGYFE-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.36
Rot. Bonds5

About 4-(3-methylbut-2-enoxy)-4-oxobutanoic acid

4-(3-methylbut-2-enoxy)-4-oxobutanoic acid (PubChem CID 141051196) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-(3-methylbut-2-enoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-methylbut-2-enoxy)-4-oxobutanoic acid
PubChem CID141051196
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name4-(3-methylbut-2-enoxy)-4-oxobutanoic acid
SMILESCC(C)=CCOC(=O)CCC(=O)O
InChIInChI=1S/C9H14O4/c1-7(2)5-6-13-9(12)4-3-8(10)11/h5H,3-4,6H2,1-2H3,(H,10,11)
InChIKeyTUVVWDQJTHGYFE-UHFFFAOYSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-2-enoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(3-methylbut-2-enoxy)-4-oxobutanoic acid (CID 141051196) is 4-(3-methylbut-2-enoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-methylbut-2-enoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-methylbut-2-enoxy)-4-oxobutanoic acid is CC(C)=CCOC(=O)CCC(=O)O.
What is the InChIKey of 4-(3-methylbut-2-enoxy)-4-oxobutanoic acid?
The InChIKey is TUVVWDQJTHGYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-7(2)5-6-13-9(12)4-3-8(10)11/h5H,3-4,6H2,1-2H3,(H,10,11).
What are the key properties of 4-(3-methylbut-2-enoxy)-4-oxobutanoic acid?
4-(3-methylbut-2-enoxy)-4-oxobutanoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-enoxy)-4-oxobutanoic acid is sourced from PubChem (CID 141051196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).