7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one

C12H18O3 — CID 135083075

IUPAC7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one
SMILESCCOC1(OCC)CC2=C1CCCC2=O
InChIInChI=1S/C12H18O3/c1-3-14-12(15-4-2)8-9-10(12)6-5-7-11(9)13/h3-8H2,1-2H3
InChIKeyXVZIRLHQVOXTKH-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.21
Rot. Bonds4

About 7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one

7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one (PubChem CID 135083075) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one.

Molecular Properties

Compound Name7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one
PubChem CID135083075
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one
SMILESCCOC1(OCC)CC2=C1CCCC2=O
InChIInChI=1S/C12H18O3/c1-3-14-12(15-4-2)8-9-10(12)6-5-7-11(9)13/h3-8H2,1-2H3
InChIKeyXVZIRLHQVOXTKH-UHFFFAOYSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(Methoxymethoxy)-1,2,3,5,6,7,8,9-octahydrobenzo[7]annulen-4-one
CID 101599445
7,7-Dimethoxybicyclo[4.2.0]oct-1(6)-en-2-one
CID 12382250
4,4-Dimethoxy-2,3-dimethylcyclohex-2-en-1-one
CID 102227138
(2-Oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate
CID 135081243
(7-Acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate
CID 135083221
7-Methoxybicyclo[4.2.0]oct-1(6)-en-2-one
CID 135083330
7-Ethoxybicyclo[4.2.0]oct-1(6)-en-2-one
CID 135083331
11,11-Dimethyl-10,12-dioxabicyclo[6.5.0]tridec-1(8)-en-9-one
CID 141814426
1-(6-Methyl-1,4-dioxaspiro[4.5]dec-6-en-7-yl)propan-1-one
CID 10921759
Bicyclo[4.2.0]oct-1(6)-EN-2-one, 7,8-diethoxy-
CID 12382264

Frequently Asked Questions

What is the IUPAC name of 7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one?
The IUPAC name of 7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one (CID 135083075) is 7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one.
What is the SMILES notation for 7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one?
The canonical SMILES for 7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one is CCOC1(OCC)CC2=C1CCCC2=O.
What is the InChIKey of 7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one?
The InChIKey is XVZIRLHQVOXTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-14-12(15-4-2)8-9-10(12)6-5-7-11(9)13/h3-8H2,1-2H3.
What are the key properties of 7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one?
7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethoxybicyclo[4.2.0]oct-1(6)-en-2-one is sourced from PubChem (CID 135083075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).