dimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate

C12H16O4 — CID 15204815

IUPACdimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESC=CC12CC1CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C12H16O4/c1-4-11-5-8(11)6-12(7-11,9(13)15-2)10(14)16-3/h4,8H,1,5-7H2,2-3H3
InChIKeyQMAOULSQWRXREJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds3

About dimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate

dimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate (PubChem CID 15204815) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is dimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
PubChem CID15204815
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namedimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESC=CC12CC1CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C12H16O4/c1-4-11-5-8(11)6-12(7-11,9(13)15-2)10(14)16-3/h4,8H,1,5-7H2,2-3H3
InChIKeyQMAOULSQWRXREJ-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The IUPAC name of dimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate (CID 15204815) is dimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The canonical SMILES for dimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate is C=CC12CC1CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of dimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The InChIKey is QMAOULSQWRXREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-11-5-8(11)6-12(7-11,9(13)15-2)10(14)16-3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of dimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
dimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-ethenylbicyclo[3.1.0]hexane-3,3-dicarboxylate is sourced from PubChem (CID 15204815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).