[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate

C17H20O2 — CID 11868389

IUPAC[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate
SMILESCC1(C)[C@@H]2CC=C(COC(=O)c3ccccc3)[C@H]1C2
InChIInChI=1S/C17H20O2/c1-17(2)14-9-8-13(15(17)10-14)11-19-16(18)12-6-4-3-5-7-12/h3-8,14-15H,9-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyYUXLMPQJQGGWGZ-HUUCEWRRSA-N
MW256.34 g/mol
LogP3.84
Rot. Bonds3

About [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate

[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate (PubChem CID 11868389) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate.

Molecular Properties

Compound Name[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate
PubChem CID11868389
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate
SMILESCC1(C)[C@@H]2CC=C(COC(=O)c3ccccc3)[C@H]1C2
InChIInChI=1S/C17H20O2/c1-17(2)14-9-8-13(15(17)10-14)11-19-16(18)12-6-4-3-5-7-12/h3-8,14-15H,9-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyYUXLMPQJQGGWGZ-HUUCEWRRSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
CID 11435490
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl carbamate
CID 131003222
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl (E)-3-phenylprop-2-enoate
CID 23757243
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl prop-2-enoate
CID 118470939
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 71885906
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl hexanoate
CID 6428970
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate
CID 4257841
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite
CID 162522509
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl (2S)-1,4-dioxane-2-carboxylate
CID 95173389
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 71885900
(1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 67996111
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate
CID 141433894

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate?
The IUPAC name of [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate (CID 11868389) is [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate.
What is the SMILES notation for [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate?
The canonical SMILES for [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate is CC1(C)[C@@H]2CC=C(COC(=O)c3ccccc3)[C@H]1C2.
What is the InChIKey of [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate?
The InChIKey is YUXLMPQJQGGWGZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H20O2/c1-17(2)14-9-8-13(15(17)10-14)11-19-16(18)12-6-4-3-5-7-12/h3-8,14-15H,9-11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate?
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate has a molecular weight of 256.34 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate is sourced from PubChem (CID 11868389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).