methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate

C20H32O5 — CID 11696040

IUPACmethyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate
SMILESC/C=C1/[C@H]2C=C(C)C[C@]1(C(=O)OC)C[C@@H](OCOCCOC)C2(C)C
InChIInChI=1S/C20H32O5/c1-7-15-16-10-14(2)11-20(15,18(21)23-6)12-17(19(16,3)4)25-13-24-9-8-22-5/h7,10,16-17H,8-9,11-13H2,1-6H3/b15-7-/t16-,17-,20+/m1/s1
InChIKeyOCLJJSHRTOITDZ-OOHBHKMVSA-N
MW352.47 g/mol
LogP3.49
Rot. Bonds7

About methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate

methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate (PubChem CID 11696040) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate
PubChem CID11696040
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namemethyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate
SMILESC/C=C1/[C@H]2C=C(C)C[C@]1(C(=O)OC)C[C@@H](OCOCCOC)C2(C)C
InChIInChI=1S/C20H32O5/c1-7-15-16-10-14(2)11-20(15,18(21)23-6)12-17(19(16,3)4)25-13-24-9-8-22-5/h7,10,16-17H,8-9,11-13H2,1-6H3/b15-7-/t16-,17-,20+/m1/s1
InChIKeyOCLJJSHRTOITDZ-OOHBHKMVSA-N
XLogP3.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate (CID 11696040) is methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate is C/C=C1/[C@H]2C=C(C)C[C@]1(C(=O)OC)C[C@@H](OCOCCOC)C2(C)C.
What is the InChIKey of methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate?
The InChIKey is OCLJJSHRTOITDZ-OOHBHKMVSA-N. The full InChI is InChI=1S/C20H32O5/c1-7-15-16-10-14(2)11-20(15,18(21)23-6)12-17(19(16,3)4)25-13-24-9-8-22-5/h7,10,16-17H,8-9,11-13H2,1-6H3/b15-7-/t16-,17-,20+/m1/s1.
What are the key properties of methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate?
methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate has a molecular weight of 352.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate is sourced from PubChem (CID 11696040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).