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

C18H26O6 — CID 159462145

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC2OC2C1.C=C(C)C(=O)OCC1CO1
InChIInChI=1S/C11H16O3.C7H10O3/c1-7(2)11(12)13-6-8-3-4-9-10(5-8)14-9;1-5(2)7(8)10-4-6-3-9-6/h8-10H,1,3-6H2,2H3;6H,1,3-4H2,2H3
InChIKeyLUSJYZMAELLXMJ-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.18
Rot. Bonds6

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

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 159462145) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID159462145
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC2OC2C1.C=C(C)C(=O)OCC1CO1
InChIInChI=1S/C11H16O3.C7H10O3/c1-7(2)11(12)13-6-8-3-4-9-10(5-8)14-9;1-5(2)7(8)10-4-6-3-9-6/h8-10H,1,3-6H2,2H3;6H,1,3-4H2,2H3
InChIKeyLUSJYZMAELLXMJ-UHFFFAOYSA-N
XLogP2.18
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.18
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;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate
CID 160642606
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
[3-(oxiran-2-ylmethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 139968266
oxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate
CID 123665660
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate
CID 87233020
3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158470137
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 159462145) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CCC2OC2C1.C=C(C)C(=O)OCC1CO1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is LUSJYZMAELLXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.C7H10O3/c1-7(2)11(12)13-6-8-3-4-9-10(5-8)14-9;1-5(2)7(8)10-4-6-3-9-6/h8-10H,1,3-6H2,2H3;6H,1,3-4H2,2H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 338.40 g/mol, XLogP of 2.18, 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;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 159462145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).