3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate

C16H24O4 — CID 22616778

IUPAC3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate
SMILESCC(C)(C)COC(=O)CC(=O)OC1CC2C=CC1CC2
InChIInChI=1S/C16H24O4/c1-16(2,3)10-19-14(17)9-15(18)20-13-8-11-4-6-12(13)7-5-11/h4,6,11-13H,5,7-10H2,1-3H3
InChIKeyCOCBJSZCMQWJQN-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.86
Rot. Bonds4

About 3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate

3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate (PubChem CID 22616778) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate.

Molecular Properties

Compound Name3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate
PubChem CID22616778
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate
SMILESCC(C)(C)COC(=O)CC(=O)OC1CC2C=CC1CC2
InChIInChI=1S/C16H24O4/c1-16(2,3)10-19-14(17)9-15(18)20-13-8-11-4-6-12(13)7-5-11/h4,6,11-13H,5,7-10H2,1-3H3
InChIKeyCOCBJSZCMQWJQN-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.86
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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Related Compounds

1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate
CID 22616790
1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate
CID 22616782
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 1268036
2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate
CID 156682365
2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid
CID 70171203
2-bicyclo[2.2.1]hept-5-enyl methyl carbonate
CID 19379180
2,2-dimethylpropyl acetate
CID 13552
2-bicyclo[2.2.1]hept-5-enyl 2-(trifluoromethylsulfonylamino)acetate
CID 159476126
2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate
CID 13457032
1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one
CID 101267961
2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid
CID 70171693
2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
CID 70171140

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate?
The IUPAC name of 3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate (CID 22616778) is 3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate.
What is the SMILES notation for 3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate?
The canonical SMILES for 3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate is CC(C)(C)COC(=O)CC(=O)OC1CC2C=CC1CC2.
What is the InChIKey of 3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate?
The InChIKey is COCBJSZCMQWJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-16(2,3)10-19-14(17)9-15(18)20-13-8-11-4-6-12(13)7-5-11/h4,6,11-13H,5,7-10H2,1-3H3.
What are the key properties of 3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate?
3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate has a molecular weight of 280.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate is sourced from PubChem (CID 22616778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).