2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid

C21H34O5 — CID 70171140

IUPAC2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(O)(C(C(=O)O)C(=O)OC1CCC2C=CC1CC2)C(C)(C)C
InChIInChI=1S/C21H34O5/c1-19(2,3)21(25,20(4,5)6)16(17(22)23)18(24)26-15-12-9-13-7-10-14(15)11-8-13/h7,10,13-16,25H,8-9,11-12H2,1-6H3,(H,22,23)
InChIKeyKINATLLXJDTFKR-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.80
Rot. Bonds4

About 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid

2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid (PubChem CID 70171140) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
PubChem CID70171140
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(O)(C(C(=O)O)C(=O)OC1CCC2C=CC1CC2)C(C)(C)C
InChIInChI=1S/C21H34O5/c1-19(2,3)21(25,20(4,5)6)16(17(22)23)18(24)26-15-12-9-13-7-10-14(15)11-8-13/h7,10,13-16,25H,8-9,11-12H2,1-6H3,(H,22,23)
InChIKeyKINATLLXJDTFKR-UHFFFAOYSA-N
XLogP3.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
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 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid?
The IUPAC name of 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid (CID 70171140) is 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid is CC(C)(C)C(O)(C(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)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid?
The InChIKey is KINATLLXJDTFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-19(2,3)21(25,20(4,5)6)16(17(22)23)18(24)26-15-12-9-13-7-10-14(15)11-8-13/h7,10,13-16,25H,8-9,11-12H2,1-6H3,(H,22,23).
What are the key properties of 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid?
2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid has a molecular weight of 366.50 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid is sourced from PubChem (CID 70171140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).