2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid

C10H14O5 — CID 19041869

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid
SMILESC=C(C)C(=O)OCCC(C(C)=O)C(=O)O
InChIInChI=1S/C10H14O5/c1-6(2)10(14)15-5-4-8(7(3)11)9(12)13/h8H,1,4-5H2,2-3H3,(H,12,13)
InChIKeyYUSVJLRFZYMEAO-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.79
Rot. Bonds6

About 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid

2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid (PubChem CID 19041869) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid
PubChem CID19041869
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid
SMILESC=C(C)C(=O)OCCC(C(C)=O)C(=O)O
InChIInChI=1S/C10H14O5/c1-6(2)10(14)15-5-4-8(7(3)11)9(12)13/h8H,1,4-5H2,2-3H3,(H,12,13)
InChIKeyYUSVJLRFZYMEAO-UHFFFAOYSA-N
XLogP0.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid (CID 19041869) is 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid is C=C(C)C(=O)OCCC(C(C)=O)C(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid?
The InChIKey is YUSVJLRFZYMEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(2)10(14)15-5-4-8(7(3)11)9(12)13/h8H,1,4-5H2,2-3H3,(H,12,13).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid?
2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid has a molecular weight of 214.22 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoic acid is sourced from PubChem (CID 19041869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).