2-(2-methylprop-2-enoyloxy)butanoic acid

C8H12O4 — CID 20574624

IUPAC2-(2-methylprop-2-enoyloxy)butanoic acid
SMILESC=C(C)C(=O)OC(CC)C(=O)O
InChIInChI=1S/C8H12O4/c1-4-6(7(9)10)12-8(11)5(2)3/h6H,2,4H2,1,3H3,(H,9,10)
InChIKeyZXKLODSTUQFLOA-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds4

About 2-(2-methylprop-2-enoyloxy)butanoic acid

2-(2-methylprop-2-enoyloxy)butanoic acid (PubChem CID 20574624) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)butanoic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)butanoic acid
PubChem CID20574624
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-(2-methylprop-2-enoyloxy)butanoic acid
SMILESC=C(C)C(=O)OC(CC)C(=O)O
InChIInChI=1S/C8H12O4/c1-4-6(7(9)10)12-8(11)5(2)3/h6H,2,4H2,1,3H3,(H,9,10)
InChIKeyZXKLODSTUQFLOA-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)butanoic acid?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)butanoic acid (CID 20574624) is 2-(2-methylprop-2-enoyloxy)butanoic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)butanoic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)butanoic acid is C=C(C)C(=O)OC(CC)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)butanoic acid?
The InChIKey is ZXKLODSTUQFLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-6(7(9)10)12-8(11)5(2)3/h6H,2,4H2,1,3H3,(H,9,10).
What are the key properties of 2-(2-methylprop-2-enoyloxy)butanoic acid?
2-(2-methylprop-2-enoyloxy)butanoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)butanoic acid is sourced from PubChem (CID 20574624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).