Phytonadione
Representations & DB's id
| ||
| ChEBI: | CHEBI:18067 | |
|---|---|---|
| ChEMBL: | CHEMBL1550 | |
| PubChem: | 5284607 | |
| IUPAC: | 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione | |
| Standard InChI: | InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 | |
| Standard InChI Key: | MBWXNTAXLNYFJB-NKFFZRIASA-N | |
| SMILES: | C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C | |
Molecular propeties
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| AlogP: | 9.16 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 14 | |
| Number of rings: | 2 | |
| Molecular Weight: | 450.35 | |
| Topological polar surface area: | 34.1 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.548 | |
| Number of carbons: | 31 | |