2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid

C19H30O4 — CID 70171693

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(C(=O)O)(C(=O)OC1CC2C=CC1C2)C(C)(C)C
InChIInChI=1S/C19H30O4/c1-17(2,3)11-19(15(20)21,18(4,5)6)16(22)23-14-10-12-7-8-13(14)9-12/h7-8,12-14H,9-11H2,1-6H3,(H,20,21)
InChIKeyBHZBSZRZLYINGR-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.05
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid

2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid (PubChem CID 70171693) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid
PubChem CID70171693
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(C(=O)O)(C(=O)OC1CC2C=CC1C2)C(C)(C)C
InChIInChI=1S/C19H30O4/c1-17(2,3)11-19(15(20)21,18(4,5)6)16(22)23-14-10-12-7-8-13(14)9-12/h7-8,12-14H,9-11H2,1-6H3,(H,20,21)
InChIKeyBHZBSZRZLYINGR-UHFFFAOYSA-N
XLogP4.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.05
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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Related Compounds

2-(2-bicyclo[3.2.2]non-6-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid
CID 70171203
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 1268036
1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate
CID 22616782
2-bicyclo[2.2.1]hept-5-enyl methyl carbonate
CID 19379180
2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid
CID 174991397
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate
CID 101492912
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate
CID 101492910
2-bicyclo[2.2.1]hept-5-enyl 2-(diethylamino)ethyl carbonate
CID 69302957
2-bicyclo[2.2.1]hept-5-enyl 2-(trifluoromethylsulfonylamino)acetate
CID 159476126
3-O-(2-bicyclo[2.2.2]oct-5-enyl) 1-O-(2,2-dimethylpropyl) propanedioate
CID 22616778
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] formate
CID 101061525
5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene
CID 102594862

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid (CID 70171693) is 2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid is CC(C)(C)CC(C(=O)O)(C(=O)OC1CC2C=CC1C2)C(C)(C)C.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid?
The InChIKey is BHZBSZRZLYINGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-17(2,3)11-19(15(20)21,18(4,5)6)16(22)23-14-10-12-7-8-13(14)9-12/h7-8,12-14H,9-11H2,1-6H3,(H,20,21).
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid?
2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid has a molecular weight of 322.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid is sourced from PubChem (CID 70171693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).