3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate

C15H24O2 — CID 156682394

IUPAC3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate
SMILESCCC(CC)(OC(C)=O)C1CC2C=CC1CC2
InChIInChI=1S/C15H24O2/c1-4-15(5-2,17-11(3)16)14-10-12-6-8-13(14)9-7-12/h6,8,12-14H,4-5,7,9-10H2,1-3H3
InChIKeyVNTHHMQCCJNDNH-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.71
Rot. Bonds4

About 3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate

3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate (PubChem CID 156682394) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate
PubChem CID156682394
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate
SMILESCCC(CC)(OC(C)=O)C1CC2C=CC1CC2
InChIInChI=1S/C15H24O2/c1-4-15(5-2,17-11(3)16)14-10-12-6-8-13(14)9-7-12/h6,8,12-14H,4-5,7,9-10H2,1-3H3
InChIKeyVNTHHMQCCJNDNH-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.71
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
2-(2-bicyclo[2.2.2]oct-5-enyl)propan-2-yl cyclopentanecarboxylate
CID 156682405
3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate
CID 156682389
2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate
CID 13457032
3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid
CID 156682374
acetic acid;bis(bicyclo[2.2.1]hept-2-ene);ethane;ethanol;methane
CID 145124332
bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate
CID 66605117
1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one
CID 101267961
1-O-(2-bicyclo[2.2.2]oct-5-enyl) 3-O-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl) propanedioate
CID 22616790
[(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate
CID 12740347
diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate
CID 10616919
(1R,2S,4R)-bicyclo[2.2.2]oct-5-en-2-ol
CID 12622748

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate?
The IUPAC name of 3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate (CID 156682394) is 3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate.
What is the SMILES notation for 3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate?
The canonical SMILES for 3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate is CCC(CC)(OC(C)=O)C1CC2C=CC1CC2.
What is the InChIKey of 3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate?
The InChIKey is VNTHHMQCCJNDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-15(5-2,17-11(3)16)14-10-12-6-8-13(14)9-7-12/h6,8,12-14H,4-5,7,9-10H2,1-3H3.
What are the key properties of 3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate?
3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate has a molecular weight of 236.35 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate is sourced from PubChem (CID 156682394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).