2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate

C12H18O2 — CID 13457032

IUPAC2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate
SMILESCC(=O)OCCC1CC2C=CC1CC2
InChIInChI=1S/C12H18O2/c1-9(13)14-7-6-12-8-10-2-4-11(12)5-3-10/h2,4,10-12H,3,5-8H2,1H3
InChIKeyVTAQVVZZVVNNAY-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds3

About 2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate

2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate (PubChem CID 13457032) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate
PubChem CID13457032
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate
SMILESCC(=O)OCCC1CC2C=CC1CC2
InChIInChI=1S/C12H18O2/c1-9(13)14-7-6-12-8-10-2-4-11(12)5-3-10/h2,4,10-12H,3,5-8H2,1H3
InChIKeyVTAQVVZZVVNNAY-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
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

7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate
CID 59748148
bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate
CID 66605117
2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate
CID 66601563
[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol
CID 11863585
2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid
CID 170636666
diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate
CID 10616919
4-(2-bicyclo[2.2.1]hept-5-enyl)but-3-ynyl acetate
CID 73154310
4-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-3-ynyl acetate
CID 11961648
2-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl acetate
CID 59748123
3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate
CID 156682394
2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
CID 151716584
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate?
The IUPAC name of 2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate (CID 13457032) is 2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate.
What is the SMILES notation for 2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate?
The canonical SMILES for 2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate is CC(=O)OCCC1CC2C=CC1CC2.
What is the InChIKey of 2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate?
The InChIKey is VTAQVVZZVVNNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(13)14-7-6-12-8-10-2-4-11(12)5-3-10/h2,4,10-12H,3,5-8H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate?
2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 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)ethyl acetate is sourced from PubChem (CID 13457032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).