(1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

C20H28O6 — CID 89204018

IUPAC(1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESC=C(C)C(=O)OC1CC(C(=O)OC2(CC)CCCCC2)C2CC1OC2=O
InChIInChI=1S/C20H28O6/c1-4-20(8-6-5-7-9-20)26-19(23)14-11-15(24-17(21)12(2)3)16-10-13(14)18(22)25-16/h13-16H,2,4-11H2,1,3H3
InChIKeyJLAADKBEBZXHER-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.08
Rot. Bonds5

About (1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

(1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 89204018) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID89204018
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESC=C(C)C(=O)OC1CC(C(=O)OC2(CC)CCCCC2)C2CC1OC2=O
InChIInChI=1S/C20H28O6/c1-4-20(8-6-5-7-9-20)26-19(23)14-11-15(24-17(21)12(2)3)16-10-13(14)18(22)25-16/h13-16H,2,4-11H2,1,3H3
InChIKeyJLAADKBEBZXHER-UHFFFAOYSA-N
XLogP3.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.08
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'}

Analyze (1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate with MolForge

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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
methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 59222734
bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386872
4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 176837731
(1-ethylcyclohexyl) 5,6-dimethylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 59130084
(1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate
CID 170111900
(2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate
CID 89057256
(1-ethylcyclopentyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90991959
(1-ethylcyclohexyl) cyclopropanecarboxylate
CID 147138971
2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 122663896
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954
(1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate
CID 88988887

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of (1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (CID 89204018) is (1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for (1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for (1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is C=C(C)C(=O)OC1CC(C(=O)OC2(CC)CCCCC2)C2CC1OC2=O.
What is the InChIKey of (1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is JLAADKBEBZXHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-4-20(8-6-5-7-9-20)26-19(23)14-11-15(24-17(21)12(2)3)16-10-13(14)18(22)25-16/h13-16H,2,4-11H2,1,3H3.
What are the key properties of (1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
(1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 89204018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).