propan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate

C12H16O6 — CID 141024126

IUPACpropan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate
SMILESC=C(C)C(=O)OC1(C(=O)OC(C)C)CCOC1=O
InChIInChI=1S/C12H16O6/c1-7(2)9(13)18-12(5-6-16-10(12)14)11(15)17-8(3)4/h8H,1,5-6H2,2-4H3
InChIKeyLFRDBWPOIOZIEE-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.74
Rot. Bonds4

About propan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate

propan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate (PubChem CID 141024126) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is propan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate
PubChem CID141024126
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namepropan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate
SMILESC=C(C)C(=O)OC1(C(=O)OC(C)C)CCOC1=O
InChIInChI=1S/C12H16O6/c1-7(2)9(13)18-12(5-6-16-10(12)14)11(15)17-8(3)4/h8H,1,5-6H2,2-4H3
InChIKeyLFRDBWPOIOZIEE-UHFFFAOYSA-N
XLogP0.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-methyl-2-oxooxolan-3-yl]ethyl 2-methylprop-2-enoate
CID 166649248
1-(3-methyl-2-oxooxolan-3-yl)ethyl 2-methylprop-2-enoate
CID 132519026
(4-ethenyl-2-oxooxan-4-yl) 2-methylprop-2-enoate
CID 164986824
3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one
CID 165162707
propan-2-yl 2-methylprop-2-enoate
CID 146421311
1-[1-(2-methylprop-2-enoyloxy)cyclopentyl]ethyl 2,2-dimethylpropanoate
CID 90362040
[1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate
CID 167137204
[(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate
CID 118501645
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
[1,2-dihydroxy-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140677617
(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168882
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate?
The IUPAC name of propan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate (CID 141024126) is propan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate.
What is the SMILES notation for propan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate?
The canonical SMILES for propan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate is C=C(C)C(=O)OC1(C(=O)OC(C)C)CCOC1=O.
What is the InChIKey of propan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate?
The InChIKey is LFRDBWPOIOZIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-7(2)9(13)18-12(5-6-16-10(12)14)11(15)17-8(3)4/h8H,1,5-6H2,2-4H3.
What are the key properties of propan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate?
propan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 141024126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).