[(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate

C16H20O2 — CID 10421928

IUPAC[(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate
SMILESCC(=O)OC1/C(=C/c2ccccc2)CCC1(C)C
InChIInChI=1S/C16H20O2/c1-12(17)18-15-14(9-10-16(15,2)3)11-13-7-5-4-6-8-13/h4-8,11,15H,9-10H2,1-3H3/b14-11+
InChIKeyQFBVXBZPEOSTNX-SDNWHVSQSA-N
MW244.33 g/mol
LogP3.82
Rot. Bonds2

About [(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate

[(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate (PubChem CID 10421928) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is [(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate.

Molecular Properties

Compound Name[(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate
PubChem CID10421928
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name[(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate
SMILESCC(=O)OC1/C(=C/c2ccccc2)CCC1(C)C
InChIInChI=1S/C16H20O2/c1-12(17)18-15-14(9-10-16(15,2)3)11-13-7-5-4-6-8-13/h4-8,11,15H,9-10H2,1-3H3/b14-11+
InChIKeyQFBVXBZPEOSTNX-SDNWHVSQSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate?
The IUPAC name of [(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate (CID 10421928) is [(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate.
What is the SMILES notation for [(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate?
The canonical SMILES for [(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate is CC(=O)OC1/C(=C/c2ccccc2)CCC1(C)C.
What is the InChIKey of [(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate?
The InChIKey is QFBVXBZPEOSTNX-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H20O2/c1-12(17)18-15-14(9-10-16(15,2)3)11-13-7-5-4-6-8-13/h4-8,11,15H,9-10H2,1-3H3/b14-11+.
What are the key properties of [(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate?
[(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate has a molecular weight of 244.33 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate is sourced from PubChem (CID 10421928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).