dimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate

C14H20O4 — CID 102198668

IUPACdimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate
SMILESC=C[C@]12CCC[C@H](CC1(C(=O)OC)C(=O)OC)C2
InChIInChI=1S/C14H20O4/c1-4-13-7-5-6-10(8-13)9-14(13,11(15)17-2)12(16)18-3/h4,10H,1,5-9H2,2-3H3/t10-,13+/m0/s1
InChIKeyBATOLFPYZAEGOO-GXFFZTMASA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds3

About dimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate

dimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate (PubChem CID 102198668) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is dimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate
PubChem CID102198668
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namedimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate
SMILESC=C[C@]12CCC[C@H](CC1(C(=O)OC)C(=O)OC)C2
InChIInChI=1S/C14H20O4/c1-4-13-7-5-6-10(8-13)9-14(13,11(15)17-2)12(16)18-3/h4,10H,1,5-9H2,2-3H3/t10-,13+/m0/s1
InChIKeyBATOLFPYZAEGOO-GXFFZTMASA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
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 (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate?
The IUPAC name of dimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate (CID 102198668) is dimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate?
The canonical SMILES for dimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate is C=C[C@]12CCC[C@H](CC1(C(=O)OC)C(=O)OC)C2.
What is the InChIKey of dimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate?
The InChIKey is BATOLFPYZAEGOO-GXFFZTMASA-N. The full InChI is InChI=1S/C14H20O4/c1-4-13-7-5-6-10(8-13)9-14(13,11(15)17-2)12(16)18-3/h4,10H,1,5-9H2,2-3H3/t10-,13+/m0/s1.
What are the key properties of dimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate?
dimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate is sourced from PubChem (CID 102198668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).