3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid

C10H12O6 — CID 90702517

IUPAC3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid
SMILESC=CC(=O)OCCOC(=O)C(C)=CC(=O)O
InChIInChI=1S/C10H12O6/c1-3-9(13)15-4-5-16-10(14)7(2)6-8(11)12/h3,6H,1,4-5H2,2H3,(H,11,12)
InChIKeyUNZBAVYELNNPGS-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.29
Rot. Bonds6

About 3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid

3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid (PubChem CID 90702517) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid
PubChem CID90702517
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid
SMILESC=CC(=O)OCCOC(=O)C(C)=CC(=O)O
InChIInChI=1S/C10H12O6/c1-3-9(13)15-4-5-16-10(14)7(2)6-8(11)12/h3,6H,1,4-5H2,2H3,(H,11,12)
InChIKeyUNZBAVYELNNPGS-UHFFFAOYSA-N
XLogP0.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid?
The IUPAC name of 3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid (CID 90702517) is 3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid is C=CC(=O)OCCOC(=O)C(C)=CC(=O)O.
What is the InChIKey of 3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid?
The InChIKey is UNZBAVYELNNPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-3-9(13)15-4-5-16-10(14)7(2)6-8(11)12/h3,6H,1,4-5H2,2H3,(H,11,12).
What are the key properties of 3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid?
3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid has a molecular weight of 228.20 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid is sourced from PubChem (CID 90702517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).