dimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate

C17H24O4 — CID 135066963

IUPACdimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate
SMILESC=C[C@@]12CC[C@@H]3CCC[C@]3(CC1(C(=O)OC)C(=O)OC)C2
InChIInChI=1S/C17H24O4/c1-4-16-9-7-12-6-5-8-15(12,10-16)11-17(16,13(18)20-2)14(19)21-3/h4,12H,1,5-11H2,2-3H3/t12-,15+,16-/m0/s1
InChIKeyMLQSKUKLIXPLLR-MAZHCROVSA-N
MW292.38 g/mol
LogP2.87
Rot. Bonds3

About dimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate

dimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate (PubChem CID 135066963) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate
PubChem CID135066963
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate
SMILESC=C[C@@]12CC[C@@H]3CCC[C@]3(CC1(C(=O)OC)C(=O)OC)C2
InChIInChI=1S/C17H24O4/c1-4-16-9-7-12-6-5-8-15(12,10-16)11-17(16,13(18)20-2)14(19)21-3/h4,12H,1,5-11H2,2-3H3/t12-,15+,16-/m0/s1
InChIKeyMLQSKUKLIXPLLR-MAZHCROVSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.87
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 (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate?
The IUPAC name of dimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate (CID 135066963) is dimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate?
The canonical SMILES for dimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate is C=C[C@@]12CC[C@@H]3CCC[C@]3(CC1(C(=O)OC)C(=O)OC)C2.
What is the InChIKey of dimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate?
The InChIKey is MLQSKUKLIXPLLR-MAZHCROVSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-16-9-7-12-6-5-8-15(12,10-16)11-17(16,13(18)20-2)14(19)21-3/h4,12H,1,5-11H2,2-3H3/t12-,15+,16-/m0/s1.
What are the key properties of dimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate?
dimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5S,8S)-8-ethenyltricyclo[6.2.1.01,5]undecane-9,9-dicarboxylate is sourced from PubChem (CID 135066963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).