oxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate

C14H20O4 — CID 123665660

IUPACoxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate
SMILESCC(C(=O)OCC1CO1)=C(C)C1CCC2OC2C1
InChIInChI=1S/C14H20O4/c1-8(10-3-4-12-13(5-10)18-12)9(2)14(15)17-7-11-6-16-11/h10-13H,3-7H2,1-2H3
InChIKeyRNRMFGNDIOBMKP-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.83
Rot. Bonds4

About oxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate

oxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate (PubChem CID 123665660) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate
PubChem CID123665660
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameoxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate
SMILESCC(C(=O)OCC1CO1)=C(C)C1CCC2OC2C1
InChIInChI=1S/C14H20O4/c1-8(10-3-4-12-13(5-10)18-12)9(2)14(15)17-7-11-6-16-11/h10-13H,3-7H2,1-2H3
InChIKeyRNRMFGNDIOBMKP-UHFFFAOYSA-N
XLogP1.83
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
[4-[[(1R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146369656
[4-[[(1S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl (1S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89484746
oxiran-2-ylmethyl 2-methylpent-2-enoate
CID 57029570
7-oxabicyclo[4.2.0]octan-4-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91059621
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 159103924
bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate
CID 23434861
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate?
The IUPAC name of oxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate (CID 123665660) is oxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate?
The canonical SMILES for oxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate is CC(C(=O)OCC1CO1)=C(C)C1CCC2OC2C1.
What is the InChIKey of oxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate?
The InChIKey is RNRMFGNDIOBMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-8(10-3-4-12-13(5-10)18-12)9(2)14(15)17-7-11-6-16-11/h10-13H,3-7H2,1-2H3.
What are the key properties of oxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate?
oxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-methyl-3-(7-oxabicyclo[4.1.0]heptan-3-yl)but-2-enoate is sourced from PubChem (CID 123665660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).