2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate

C17H26O2 — CID 156682405

IUPAC2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate
SMILESCC(C)(OC(=O)C1CCCC1)C1CC2C=CC1CC2
InChIInChI=1S/C17H26O2/c1-17(2,19-16(18)14-5-3-4-6-14)15-11-12-7-9-13(15)10-8-12/h7,9,12-15H,3-6,8,10-11H2,1-2H3
InChIKeyIWCZDIVKEHZPHP-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds3

About 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate

2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate (PubChem CID 156682405) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate
PubChem CID156682405
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate
SMILESCC(C)(OC(=O)C1CCCC1)C1CC2C=CC1CC2
InChIInChI=1S/C17H26O2/c1-17(2,19-16(18)14-5-3-4-6-14)15-11-12-7-9-13(15)10-8-12/h7,9,12-15H,3-6,8,10-11H2,1-2H3
InChIKeyIWCZDIVKEHZPHP-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
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

2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl 2-methylpropanoate
CID 156682365
3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate
CID 156682394
tert-butyl cyclododecanecarboxylate
CID 154013086
[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
CID 18684317
1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one
CID 101267961
[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate
CID 15508717
(2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate
CID 127262385
2-cyclopentylpropan-2-yl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 172716812
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885
1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate
CID 22616790
(4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate
CID 89208476

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate?
The IUPAC name of 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate (CID 156682405) is 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate.
What is the SMILES notation for 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate?
The canonical SMILES for 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate is CC(C)(OC(=O)C1CCCC1)C1CC2C=CC1CC2.
What is the InChIKey of 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate?
The InChIKey is IWCZDIVKEHZPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-17(2,19-16(18)14-5-3-4-6-14)15-11-12-7-9-13(15)10-8-12/h7,9,12-15H,3-6,8,10-11H2,1-2H3.
What are the key properties of 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate?
2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate has a molecular weight of 262.39 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate is sourced from PubChem (CID 156682405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).