7-butoxybicyclo[2.2.2]oct-5-en-2-one

C12H18O2 — CID 134975152

IUPAC7-butoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCCCCOC1CC2C=CC1C(=O)C2
InChIInChI=1S/C12H18O2/c1-2-3-6-14-12-8-9-4-5-10(12)11(13)7-9/h4-5,9-10,12H,2-3,6-8H2,1H3
InChIKeyYTFORGPPWDTHKT-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.34
Rot. Bonds4

About 7-butoxybicyclo[2.2.2]oct-5-en-2-one

7-butoxybicyclo[2.2.2]oct-5-en-2-one (PubChem CID 134975152) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 7-butoxybicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name7-butoxybicyclo[2.2.2]oct-5-en-2-one
PubChem CID134975152
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name7-butoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCCCCOC1CC2C=CC1C(=O)C2
InChIInChI=1S/C12H18O2/c1-2-3-6-14-12-8-9-4-5-10(12)11(13)7-9/h4-5,9-10,12H,2-3,6-8H2,1H3
InChIKeyYTFORGPPWDTHKT-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-8-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
CID 135080755
7-Ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
CID 135081131
7-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85365181
8-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85404929
5-Chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
CID 135080861
(1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929142
(1S,4S,8R)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929143
(1R,4R,7R)-7-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929166
(1R,4R,7S)-7-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929167
Bicyclo[2.2.2]oct-5-en-2-one, 7-syn-hydroxy-
CID 565348
(1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929169
(2S,3R,4R)-2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one
CID 60115096

Frequently Asked Questions

What is the IUPAC name of 7-butoxybicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of 7-butoxybicyclo[2.2.2]oct-5-en-2-one (CID 134975152) is 7-butoxybicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for 7-butoxybicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for 7-butoxybicyclo[2.2.2]oct-5-en-2-one is CCCCOC1CC2C=CC1C(=O)C2.
What is the InChIKey of 7-butoxybicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is YTFORGPPWDTHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-6-14-12-8-9-4-5-10(12)11(13)7-9/h4-5,9-10,12H,2-3,6-8H2,1H3.
What are the key properties of 7-butoxybicyclo[2.2.2]oct-5-en-2-one?
7-butoxybicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxybicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 134975152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).