(2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate

C13H18O6 — CID 20643938

IUPAC(2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate
SMILESC=C(C)C(=O)OCC(C)(C)C(=O)OC1CCOC1=O
InChIInChI=1S/C13H18O6/c1-8(2)10(14)18-7-13(3,4)12(16)19-9-5-6-17-11(9)15/h9H,1,5-7H2,2-4H3
InChIKeyQMKZKGFYVAWZIK-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.99
Rot. Bonds5

About (2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate

(2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate (PubChem CID 20643938) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate
PubChem CID20643938
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate
SMILESC=C(C)C(=O)OCC(C)(C)C(=O)OC1CCOC1=O
InChIInChI=1S/C13H18O6/c1-8(2)10(14)18-7-13(3,4)12(16)19-9-5-6-17-11(9)15/h9H,1,5-7H2,2-4H3
InChIKeyQMKZKGFYVAWZIK-UHFFFAOYSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate?
The IUPAC name of (2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate (CID 20643938) is (2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate is C=C(C)C(=O)OCC(C)(C)C(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate?
The InChIKey is QMKZKGFYVAWZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-8(2)10(14)18-7-13(3,4)12(16)19-9-5-6-17-11(9)15/h9H,1,5-7H2,2-4H3.
What are the key properties of (2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate?
(2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate has a molecular weight of 270.28 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate is sourced from PubChem (CID 20643938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).