[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate

C31H38O18 — CID 161191630

IUPAC[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C(=O)OCC1C.C=CC(=O)OCC(=O)OC1C(=O)OCC1C.C=CC(=O)OCC(=O)OC1CC(C)OC1=O
InChIInChI=1S/C11H14O6.2C10H12O6/c1-6(2)10(13)16-5-8(12)17-9-7(3)4-15-11(9)14;1-3-8(11)14-5-9(12)16-7-4-6(2)15-10(7)13;1-3-7(11)14-5-8(12)16-9-6(2)4-15-10(9)13/h7,9H,1,4-5H2,2-3H3;3,6-7H,1,4-5H2,2H3;3,6,9H,1,4-5H2,2H3
InChIKeyUTUJKVCNCUMKBB-UHFFFAOYSA-N
MW698.63 g/mol
LogP-0.01
Rot. Bonds12

About [2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate

[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate (PubChem CID 161191630) has the molecular formula C31H38O18 and a molecular weight of 698.63 g/mol. Its IUPAC name is [2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate
PubChem CID161191630
Molecular FormulaC31H38O18
Molecular Weight698.63 g/mol
Exact Mass698.21
IUPAC Name[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C(=O)OCC1C.C=CC(=O)OCC(=O)OC1C(=O)OCC1C.C=CC(=O)OCC(=O)OC1CC(C)OC1=O
InChIInChI=1S/C11H14O6.2C10H12O6/c1-6(2)10(13)16-5-8(12)17-9-7(3)4-15-11(9)14;1-3-8(11)14-5-9(12)16-7-4-6(2)15-10(7)13;1-3-7(11)14-5-8(12)16-9-6(2)4-15-10(9)13/h7,9H,1,4-5H2,2-3H3;3,6-7H,1,4-5H2,2H3;3,6,9H,1,4-5H2,2H3
InChIKeyUTUJKVCNCUMKBB-UHFFFAOYSA-N
XLogP-0.01
TPSA236.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.63
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate?
The IUPAC name of [2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate (CID 161191630) is [2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate is C=C(C)C(=O)OCC(=O)OC1C(=O)OCC1C.C=CC(=O)OCC(=O)OC1C(=O)OCC1C.C=CC(=O)OCC(=O)OC1CC(C)OC1=O.
What is the InChIKey of [2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate?
The InChIKey is UTUJKVCNCUMKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6.2C10H12O6/c1-6(2)10(13)16-5-8(12)17-9-7(3)4-15-11(9)14;1-3-8(11)14-5-9(12)16-7-4-6(2)15-10(7)13;1-3-7(11)14-5-8(12)16-9-6(2)4-15-10(9)13/h7,9H,1,4-5H2,2-3H3;3,6-7H,1,4-5H2,2H3;3,6,9H,1,4-5H2,2H3.
What are the key properties of [2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate?
[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate has a molecular weight of 698.63 g/mol, XLogP of -0.01, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-(4-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate;[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 161191630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).