[1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate

C15H22O2 — CID 172693027

IUPAC[1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate
SMILESCCC1=CC[C@H]2CC(=CC(C)(C)OC(C)=O)[C@@H]12
InChIInChI=1S/C15H22O2/c1-5-11-6-7-12-8-13(14(11)12)9-15(3,4)17-10(2)16/h6,9,12,14H,5,7-8H2,1-4H3/t12-,14-/m0/s1
InChIKeyBYAWTYWWJCREIF-JSGCOSHPSA-N
MW234.34 g/mol
LogP3.63
Rot. Bonds3

About [1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate

[1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate (PubChem CID 172693027) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is [1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate
PubChem CID172693027
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name[1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate
SMILESCCC1=CC[C@H]2CC(=CC(C)(C)OC(C)=O)[C@@H]12
InChIInChI=1S/C15H22O2/c1-5-11-6-7-12-8-13(14(11)12)9-15(3,4)17-10(2)16/h6,9,12,14H,5,7-8H2,1-4H3/t12-,14-/m0/s1
InChIKeyBYAWTYWWJCREIF-JSGCOSHPSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate?
The IUPAC name of [1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate (CID 172693027) is [1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate.
What is the SMILES notation for [1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate?
The canonical SMILES for [1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate is CCC1=CC[C@H]2CC(=CC(C)(C)OC(C)=O)[C@@H]12.
What is the InChIKey of [1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate?
The InChIKey is BYAWTYWWJCREIF-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-11-6-7-12-8-13(14(11)12)9-15(3,4)17-10(2)16/h6,9,12,14H,5,7-8H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of [1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate?
[1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate has a molecular weight of 234.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate is sourced from PubChem (CID 172693027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).