(2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate

C13H16O4 — CID 89057256

IUPAC(2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C(=C)C(C)C2CC1OC2=O
InChIInChI=1S/C13H16O4/c1-6(2)12(14)17-11-8(4)7(3)9-5-10(11)16-13(9)15/h7,9-11H,1,4-5H2,2-3H3
InChIKeyADKKRLFIGPREHE-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.61
Rot. Bonds2

About (2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate

(2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate (PubChem CID 89057256) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate
PubChem CID89057256
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C(=C)C(C)C2CC1OC2=O
InChIInChI=1S/C13H16O4/c1-6(2)12(14)17-11-8(4)7(3)9-5-10(11)16-13(9)15/h7,9-11H,1,4-5H2,2-3H3
InChIKeyADKKRLFIGPREHE-UHFFFAOYSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 89204016
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
(3,4-dimethyl-5-oxooxolan-2-yl) 2-methylprop-2-enoate
CID 59460099
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2-methylprop-2-enoate
CID 59476787
(1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 89204018
4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 176837731
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 59554771
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoroprop-2-enoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-fluoroprop-2-enoate
CID 159269686
ethane;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 143365262
[2-(4,6-dimethyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 141250973
(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 59460117
(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 58734533

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate?
The IUPAC name of (2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate (CID 89057256) is (2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C(=C)C(C)C2CC1OC2=O.
What is the InChIKey of (2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate?
The InChIKey is ADKKRLFIGPREHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-6(2)12(14)17-11-8(4)7(3)9-5-10(11)16-13(9)15/h7,9-11H,1,4-5H2,2-3H3.
What are the key properties of (2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate?
(2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 89057256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).