3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate

C11H16O5 — CID 20789162

IUPAC3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate
SMILESC=C(C)C(=O)OCCCOC(=O)CC(C)=O
InChIInChI=1S/C11H16O5/c1-8(2)11(14)16-6-4-5-15-10(13)7-9(3)12/h1,4-7H2,2-3H3
InChIKeyFHPDNLOSEWLERE-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.02
Rot. Bonds7

About 3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate

3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate (PubChem CID 20789162) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate
PubChem CID20789162
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate
SMILESC=C(C)C(=O)OCCCOC(=O)CC(C)=O
InChIInChI=1S/C11H16O5/c1-8(2)11(14)16-6-4-5-15-10(13)7-9(3)12/h1,4-7H2,2-3H3
InChIKeyFHPDNLOSEWLERE-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 3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate?
The IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate (CID 20789162) is 3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate.
What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate?
The canonical SMILES for 3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate is C=C(C)C(=O)OCCCOC(=O)CC(C)=O.
What is the InChIKey of 3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate?
The InChIKey is FHPDNLOSEWLERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-8(2)11(14)16-6-4-5-15-10(13)7-9(3)12/h1,4-7H2,2-3H3.
What are the key properties of 3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate?
3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate 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 3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate is sourced from PubChem (CID 20789162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).