3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

C18H28O3 — CID 158434011

IUPAC3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESC=CC1CCC2OC2C1.CC1(C2CCC3OC3(C)C2)CO1
InChIInChI=1S/C10H16O2.C8H12O/c1-9-5-7(10(2)6-11-10)3-4-8(9)12-9;1-2-6-3-4-7-8(5-6)9-7/h7-8H,3-6H2,1-2H3;2,6-8H,1,3-5H2
InChIKeyHBZRMWIDILJPSK-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.47
Rot. Bonds2

About 3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 158434011) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
PubChem CID158434011
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESC=CC1CCC2OC2C1.CC1(C2CCC3OC3(C)C2)CO1
InChIInChI=1S/C10H16O2.C8H12O/c1-9-5-7(10(2)6-11-10)3-4-8(9)12-9;1-2-6-3-4-7-8(5-6)9-7/h7-8H,3-6H2,1-2H3;2,6-8H,1,3-5H2
InChIKeyHBZRMWIDILJPSK-UHFFFAOYSA-N
XLogP3.47
TPSA37.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.47
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

1-Propan-2-yl-5-(6-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 57574103
1-Ethyl-5-(6-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 57574197
1-Methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-(2-methyloxiran-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane
CID 59720795
5-[1-(4,6-Dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)ethyl]-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 59720815
3-[3,3-Dimethyl-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)oxiran-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59720828
3-Ethenyl-1-(4-ethenyl-7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane
CID 87630475
3-[1-[1-(7-Oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]ethenyl]-7-oxabicyclo[4.1.0]heptane
CID 87836302
3-[2-[1-(7-Oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane
CID 87898596
3-[2-[3-(7-Oxabicyclo[4.1.0]heptan-3-yl)prop-1-en-2-yloxy]prop-2-enyl]-7-oxabicyclo[4.1.0]heptane
CID 88050304
2-Methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane
CID 88496139
1-Methyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane
CID 89274736
1-Methyl-5-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane
CID 89274737

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane (CID 158434011) is 3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane is C=CC1CCC2OC2C1.CC1(C2CCC3OC3(C)C2)CO1.
What is the InChIKey of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is HBZRMWIDILJPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C8H12O/c1-9-5-7(10(2)6-11-10)3-4-8(9)12-9;1-2-6-3-4-7-8(5-6)9-7/h7-8H,3-6H2,1-2H3;2,6-8H,1,3-5H2.
What are the key properties of 3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
3-ethenyl-7-oxabicyclo[4.1.0]heptane;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 292.42 g/mol, XLogP of 3.47, 2 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;1-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 158434011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).