2-(2-methylprop-2-enoyloxy)but-3-enoic acid

C8H10O4 — CID 87073941

IUPAC2-(2-methylprop-2-enoyloxy)but-3-enoic acid
SMILESC=CC(OC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C8H10O4/c1-4-6(7(9)10)12-8(11)5(2)3/h4,6H,1-2H2,3H3,(H,9,10)
InChIKeyQBQMCFVZEABHNI-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.74
Rot. Bonds4

About 2-(2-methylprop-2-enoyloxy)but-3-enoic acid

2-(2-methylprop-2-enoyloxy)but-3-enoic acid (PubChem CID 87073941) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)but-3-enoic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)but-3-enoic acid
PubChem CID87073941
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-(2-methylprop-2-enoyloxy)but-3-enoic acid
SMILESC=CC(OC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C8H10O4/c1-4-6(7(9)10)12-8(11)5(2)3/h4,6H,1-2H2,3H3,(H,9,10)
InChIKeyQBQMCFVZEABHNI-UHFFFAOYSA-N
XLogP0.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxybut-3-enoic acid
CID 14067219
[(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate
CID 163045015
(3-Hydroxy-2-prop-2-enoyloxypropyl) 2-methylprop-2-enoate
CID 18459570
1-Carboxyethyl 2-propenoate
CID 15752071
But-3-enoic acid--(oxiran-2-yl)methyl 2-methylprop-2-enoate (1/1)
CID 168583
3-Fluoro-2-(2-methylprop-2-enoyloxy)propanoic acid
CID 118906651
Bprxcxvwdqtcey-uhfffaoysa-
CID 15357839
2-Methyl-2-[2-methyl-2-(3-methylbut-3-en-2-yloxy)propanoyl]oxypropanoic acid
CID 15357840
2-Propenoic acid, 2-methyl-, (1S)-1-carboxyethyl ester
CID 10866596
2-Ethoxybut-3-enoic acid
CID 14067220
2-(2-Methylprop-2-enoyloxy)propanoic acid
CID 15752072
(2-But-3-enoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 17774235

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)but-3-enoic acid?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)but-3-enoic acid (CID 87073941) is 2-(2-methylprop-2-enoyloxy)but-3-enoic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)but-3-enoic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)but-3-enoic acid is C=CC(OC(=O)C(=C)C)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)but-3-enoic acid?
The InChIKey is QBQMCFVZEABHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-6(7(9)10)12-8(11)5(2)3/h4,6H,1-2H2,3H3,(H,9,10).
What are the key properties of 2-(2-methylprop-2-enoyloxy)but-3-enoic acid?
2-(2-methylprop-2-enoyloxy)but-3-enoic acid has a molecular weight of 170.16 g/mol, XLogP of 0.74, 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)but-3-enoic acid is sourced from PubChem (CID 87073941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).