(2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate

C12H16O6 — CID 20643942

IUPAC(2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC1CCOC1=O
InChIInChI=1S/C12H16O6/c1-8(2)11(14)16-6-3-4-10(13)18-9-5-7-17-12(9)15/h9H,1,3-7H2,2H3
InChIKeyVXFYDQGVKKSWGF-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.74
Rot. Bonds6

About (2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate

(2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 20643942) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID20643942
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC1CCOC1=O
InChIInChI=1S/C12H16O6/c1-8(2)11(14)16-6-3-4-10(13)18-9-5-7-17-12(9)15/h9H,1,3-7H2,2H3
InChIKeyVXFYDQGVKKSWGF-UHFFFAOYSA-N
XLogP0.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of (2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate (CID 20643942) is (2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is VXFYDQGVKKSWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-8(2)11(14)16-6-3-4-10(13)18-9-5-7-17-12(9)15/h9H,1,3-7H2,2H3.
What are the key properties of (2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
(2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 256.25 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 20643942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).