dimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate

C14H16O4 — CID 582352

IUPACdimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
SMILESC=CC12C(C(=O)OC)C1C1C(C(=O)OC)C12C=C
InChIInChI=1S/C14H16O4/c1-5-13-7(9(13)11(15)17-3)8-10(12(16)18-4)14(8,13)6-2/h5-10H,1-2H2,3-4H3
InChIKeyVIGFXKFUCIIKDZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.18
Rot. Bonds4

About dimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate

dimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate (PubChem CID 582352) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is dimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
PubChem CID582352
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namedimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
SMILESC=CC12C(C(=O)OC)C1C1C(C(=O)OC)C12C=C
InChIInChI=1S/C14H16O4/c1-5-13-7(9(13)11(15)17-3)8-10(12(16)18-4)14(8,13)6-2/h5-10H,1-2H2,3-4H3
InChIKeyVIGFXKFUCIIKDZ-UHFFFAOYSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The IUPAC name of dimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate (CID 582352) is dimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The canonical SMILES for dimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate is C=CC12C(C(=O)OC)C1C1C(C(=O)OC)C12C=C.
What is the InChIKey of dimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The InChIKey is VIGFXKFUCIIKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-5-13-7(9(13)11(15)17-3)8-10(12(16)18-4)14(8,13)6-2/h5-10H,1-2H2,3-4H3.
What are the key properties of dimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
dimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2-bis(ethenyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate is sourced from PubChem (CID 582352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).