2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid

C21H34O4 — CID 70171203

IUPAC2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(C(=O)O)(C(=O)OC1CCC2C=CC1CC2)C(C)(C)C
InChIInChI=1S/C21H34O4/c1-19(2,3)13-21(17(22)23,20(4,5)6)18(24)25-16-12-9-14-7-10-15(16)11-8-14/h7,10,14-16H,8-9,11-13H2,1-6H3,(H,22,23)
InChIKeyFCNYNJWVKVZSPV-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.83
Rot. Bonds4

About 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid

2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid (PubChem CID 70171203) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid
PubChem CID70171203
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(C(=O)O)(C(=O)OC1CCC2C=CC1CC2)C(C)(C)C
InChIInChI=1S/C21H34O4/c1-19(2,3)13-21(17(22)23,20(4,5)6)18(24)25-16-12-9-14-7-10-15(16)11-8-14/h7,10,14-16H,8-9,11-13H2,1-6H3,(H,22,23)
InChIKeyFCNYNJWVKVZSPV-UHFFFAOYSA-N
XLogP4.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid?
The IUPAC name of 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid (CID 70171203) is 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid is CC(C)(C)CC(C(=O)O)(C(=O)OC1CCC2C=CC1CC2)C(C)(C)C.
What is the InChIKey of 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid?
The InChIKey is FCNYNJWVKVZSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-19(2,3)13-21(17(22)23,20(4,5)6)18(24)25-16-12-9-14-7-10-15(16)11-8-14/h7,10,14-16H,8-9,11-13H2,1-6H3,(H,22,23).
What are the key properties of 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid?
2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid has a molecular weight of 350.50 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid is sourced from PubChem (CID 70171203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).