Mrv1572004161622272D          

 23 23  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
 13  1  2  0  0  0  0
 13  6  1  0  0  0  0
 14  2  1  0  0  0  0
 15  7  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 19 14  2  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002078

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(OC(C)=O)=C(\[H])/C(/C=O)=C(\[H])CC1C(=C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3/b11-9+,15-7-

> <INCHI_KEY>
BEKQPDFPPJFVJP-IOHUWZPGSA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.376

> <EXACT_MASS>
276.172544633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.660915454521405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,3Z)-3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethylidene]-4-oxobut-1-en-1-yl acetate

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.190087048333334

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.808192749833362

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
81.27209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,3Z)-3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethylidene]-4-oxobut-1-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2550

> <NAME>
Onchidal

> <CAS>
67656-42-2

> <SYNONYMS>
(1E,3E)-5-(2,2-Dimethyl-6-methylenecyclohexyl)-3-formylpenta-1,3-dien-1-yl acetate; (2E)-2-[(E)-2-(acetyloxy)ethenyl]-4-(2,2-dimethyl-6-methylenecyclohexyl)-2-Butenal

> <TYPES>
Organic Compound; Aldehyde; Ester; Marine Toxin; Animal Toxin; Natural Compound

$$$$