3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane

C13H20O3 — CID 158723322

IUPAC3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane
SMILESC=CC1CCC2OC2C1.C=CCOC1CO1
InChIInChI=1S/C8H12O.C5H8O2/c1-2-6-3-4-7-8(5-6)9-7;1-2-3-6-5-4-7-5/h2,6-8H,1,3-5H2;2,5H,1,3-4H2
InChIKeyIKEMCLMDXXMSBW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.29
Rot. Bonds4

About 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane

3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane (PubChem CID 158723322) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane.

Molecular Properties

Compound Name3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane
PubChem CID158723322
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane
SMILESC=CC1CCC2OC2C1.C=CCOC1CO1
InChIInChI=1S/C8H12O.C5H8O2/c1-2-6-3-4-7-8(5-6)9-7;1-2-3-6-5-4-7-5/h2,6-8H,1,3-5H2;2,5H,1,3-4H2
InChIKeyIKEMCLMDXXMSBW-UHFFFAOYSA-N
XLogP2.29
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-ethenyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)cyclohexan-1-ol
CID 90918808
5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
CID 87104570
5-ethenyl-2-prop-2-enoxycyclohexan-1-ol
CID 118659582
3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 158434011
2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 176657865
(2R,5S)-2-methoxy-5-prop-2-enoxyoxane
CID 125494016
(2S,5R)-2-methoxy-5-prop-2-enoxyoxane
CID 125494014
bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 92525933
deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone
CID 59846974
prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 87574212
6,8,9-tris(prop-2-enoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane
CID 15237962
ethenylcyclohexane;7-oxabicyclo[4.1.0]heptane
CID 175283052

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane?
The IUPAC name of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane (CID 158723322) is 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane.
What is the SMILES notation for 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane?
The canonical SMILES for 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane is C=CC1CCC2OC2C1.C=CCOC1CO1.
What is the InChIKey of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane?
The InChIKey is IKEMCLMDXXMSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O.C5H8O2/c1-2-6-3-4-7-8(5-6)9-7;1-2-3-6-5-4-7-5/h2,6-8H,1,3-5H2;2,5H,1,3-4H2.
What are the key properties of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane?
3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane has a molecular weight of 224.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane is sourced from PubChem (CID 158723322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).