7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate

C21H30O6 — CID 160642606

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC2OC2C1.C=CC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C11H16O3.C10H14O3/c1-7(2)11(12)13-6-8-3-4-9-10(5-8)14-9;1-2-10(11)12-6-7-3-4-8-9(5-7)13-8/h8-10H,1,3-6H2,2H3;2,7-9H,1,3-6H2
InChIKeyRJJJDSNZNKVQKQ-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.96
Rot. Bonds6

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate (PubChem CID 160642606) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate
PubChem CID160642606
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC2OC2C1.C=CC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C11H16O3.C10H14O3/c1-7(2)11(12)13-6-8-3-4-9-10(5-8)14-9;1-2-10(11)12-6-7-3-4-8-9(5-7)13-8/h8-10H,1,3-6H2,2H3;2,7-9H,1,3-6H2
InChIKeyRJJJDSNZNKVQKQ-UHFFFAOYSA-N
XLogP2.96
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159462145
6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate
CID 87233020
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 165000927
(3-hydroxy-4-methylcyclohexyl)methyl prop-2-enoate
CID 58890213
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
N-(butoxymethyl)prop-2-enamide;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-phenoxyethyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate
CID 159354033
1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethyl acetate
CID 59735622
[3-(oxiran-2-ylmethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 139968266
[5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 135213447

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate (CID 160642606) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate is C=C(C)C(=O)OCC1CCC2OC2C1.C=CC(=O)OCC1CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate?
The InChIKey is RJJJDSNZNKVQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.C10H14O3/c1-7(2)11(12)13-6-8-3-4-9-10(5-8)14-9;1-2-10(11)12-6-7-3-4-8-9(5-7)13-8/h8-10H,1,3-6H2,2H3;2,7-9H,1,3-6H2.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate has a molecular weight of 378.47 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate is sourced from PubChem (CID 160642606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).