2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate

C11H16O5 — CID 21027976

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate
SMILESC=C(C)C(=O)OCCOC(=O)CC(=O)CC
InChIInChI=1S/C11H16O5/c1-4-9(12)7-10(13)15-5-6-16-11(14)8(2)3/h2,4-7H2,1,3H3
InChIKeyIAFHQUUEANCLIS-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.02
Rot. Bonds7

About 2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate

2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate (PubChem CID 21027976) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate
PubChem CID21027976
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate
SMILESC=C(C)C(=O)OCCOC(=O)CC(=O)CC
InChIInChI=1S/C11H16O5/c1-4-9(12)7-10(13)15-5-6-16-11(14)8(2)3/h2,4-7H2,1,3H3
InChIKeyIAFHQUUEANCLIS-UHFFFAOYSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylprop-2-enoyloxy)ethyl 3-oxopentanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate (CID 21027976) is 2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate is C=C(C)C(=O)OCCOC(=O)CC(=O)CC.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate?
The InChIKey is IAFHQUUEANCLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-4-9(12)7-10(13)15-5-6-16-11(14)8(2)3/h2,4-7H2,1,3H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate?
2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate has a molecular weight of 228.24 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 3-oxopentanoate is sourced from PubChem (CID 21027976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).