diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate

C15H20O4 — CID 11173101

IUPACdiethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESC=C1C(=C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C15H20O4/c1-5-18-13(16)15(14(17)19-6-2)7-11-9(3)10(4)12(11)8-15/h11-12H,3-8H2,1-2H3/t11-,12+
InChIKeyMFHCZEMEXUVDBF-TXEJJXNPSA-N
MW264.32 g/mol
LogP2.25
Rot. Bonds4

About diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate

diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 11173101) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID11173101
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namediethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESC=C1C(=C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C15H20O4/c1-5-18-13(16)15(14(17)19-6-2)7-11-9(3)10(4)12(11)8-15/h11-12H,3-8H2,1-2H3/t11-,12+
InChIKeyMFHCZEMEXUVDBF-TXEJJXNPSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 11173101) is diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate is C=C1C(=C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12.
What is the InChIKey of diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is MFHCZEMEXUVDBF-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-18-13(16)15(14(17)19-6-2)7-11-9(3)10(4)12(11)8-15/h11-12H,3-8H2,1-2H3/t11-,12+.
What are the key properties of diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate?
diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 11173101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).