7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

C12H14O2 — CID 135022991

IUPAC7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESC=CC1CC2C(C)=CC1C(=O)C21CO1
InChIInChI=1S/C12H14O2/c1-3-8-5-10-7(2)4-9(8)11(13)12(10)6-14-12/h3-4,8-10H,1,5-6H2,2H3
InChIKeyBNZNFPRVEGWCEL-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.72
Rot. Bonds1

About 7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (PubChem CID 135022991) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
PubChem CID135022991
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESC=CC1CC2C(C)=CC1C(=O)C21CO1
InChIInChI=1S/C12H14O2/c1-3-8-5-10-7(2)4-9(8)11(13)12(10)6-14-12/h3-4,8-10H,1,5-6H2,2H3
InChIKeyBNZNFPRVEGWCEL-UHFFFAOYSA-N
XLogP1.72
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one
CID 171345787
(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one
CID 134827983
13-nor-7,8-Epoxy-eremophil-1(10)-en-11-one
CID 6428345
(1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione
CID 102494464
7-Butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 134975083
11'-Methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one
CID 135022992
4,6-Dimethyl-7-prop-1-enyl-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 135023117
1',10'-Dimethylspiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 135038838
Oxidoselina-1,3,7(11)-trien-8-one
CID 91750195
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 11241838
3-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587091
3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587109

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The IUPAC name of 7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (CID 135022991) is 7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.
What is the SMILES notation for 7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The canonical SMILES for 7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is C=CC1CC2C(C)=CC1C(=O)C21CO1.
What is the InChIKey of 7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The InChIKey is BNZNFPRVEGWCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-8-5-10-7(2)4-9(8)11(13)12(10)6-14-12/h3-4,8-10H,1,5-6H2,2H3.
What are the key properties of 7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one has a molecular weight of 190.24 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is sourced from PubChem (CID 135022991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).