CAS 1235479-61-4

Also known as: 1235479-61-4, (1r,5s)-3-ethyl-bicyclo[3.2.0]hept-3-en-6-one, Schembl16107327, Amy11270, Cs-0180949, J3.545.561b

Molecular Formula

C₉H₁₂O

Molecular Weight

136.19 g/mol

InChI Key

QEGONAXSXKFDLY-HTQZYQBOSA-N

1 2D Structure

CAS 1235479-61-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one

2.1.2 InChI

InChI=1S/C9H12O/c1-2-6-3-7-5-9(10)8(7)4-6/h4,7-8H,2-3,5H2,1H3/t7-,8-/m1/s1

2.1.3 InChI Key

QEGONAXSXKFDLY-HTQZYQBOSA-N

2.1.4 Canonical SMILES

CCC1=CC2C(C1)CC2=O

2.1.5 Isomeric SMILES

CCC1=C[C@@H]2[C@H](C1)CC2=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1235479-61-4

2. (1r,5s)-3-ethyl-bicyclo[3.2.0]hept-3-en-6-one

3. Schembl16107327

4. Amy11270

5. Cs-0180949

6. J3.545.561b

7. (1r,5s)-3-ethylbicyclo-[3.2.0]hept-3-en-6-one

8. (1r,5s)-3-ethylbicyclo[3.2.0]hepta-3-ene-6-one

9. Bicyclo[3.2.0]ept-3-n-6-ne, 3-thyl-, (1r,5s)-

2.3 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂O
Molecular Weight	136.19 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	136.088815002 g/mol
Monoisotopic Mass	136.088815002 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	203
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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