1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate

C20H32O5 — CID 22616790

IUPAC1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate
SMILESCC(C)(C)C(O)(OC(=O)CC(=O)OC1CC2C=CC1CC2)C(C)(C)C
InChIInChI=1S/C20H32O5/c1-18(2,3)20(23,19(4,5)6)25-17(22)12-16(21)24-15-11-13-7-9-14(15)10-8-13/h7,9,13-15,23H,8,10-12H2,1-6H3
InChIKeyLMWWNEHSDGWNLU-UHFFFAOYSA-N
MW352.47 g/mol
LogP3.60
Rot. Bonds4

About 1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate

1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate (PubChem CID 22616790) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate.

Molecular Properties

Compound Name1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate
PubChem CID22616790
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate
SMILESCC(C)(C)C(O)(OC(=O)CC(=O)OC1CC2C=CC1CC2)C(C)(C)C
InChIInChI=1S/C20H32O5/c1-18(2,3)20(23,19(4,5)6)25-17(22)12-16(21)24-15-11-13-7-9-14(15)10-8-13/h7,9,13-15,23H,8,10-12H2,1-6H3
InChIKeyLMWWNEHSDGWNLU-UHFFFAOYSA-N
XLogP3.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate?
The IUPAC name of 1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate (CID 22616790) is 1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate.
What is the SMILES notation for 1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate?
The canonical SMILES for 1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate is CC(C)(C)C(O)(OC(=O)CC(=O)OC1CC2C=CC1CC2)C(C)(C)C.
What is the InChIKey of 1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate?
The InChIKey is LMWWNEHSDGWNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-18(2,3)20(23,19(4,5)6)25-17(22)12-16(21)24-15-11-13-7-9-14(15)10-8-13/h7,9,13-15,23H,8,10-12H2,1-6H3.
What are the key properties of 1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate?
1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate has a molecular weight of 352.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate is sourced from PubChem (CID 22616790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).