2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecen-1-yl)-1,4-naphthoquinone
PubChem CID: 4812
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| Compound Synonyms | DTXSID80859134, 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecen-1-yl)-1,4-naphthoquinone, 2-Methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone, phylloquinone, 2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE, SCHEMBL351364, CHEMBL4549212, DTXCID70809643, MBWXNTAXLNYFJB-UHFFFAOYSA-N, HMS3259K20, HMS3372D04, 10485-69-5, BCP28241, NC00596, DB-056823, NS00090248, Q27166249, 84-80-0 pound>>Phylloquinone, Phytomenadione pound>>Vitamin K 1 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 10.9 |
| Molecular Formula | C31H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBWXNTAXLNYFJB-UHFFFAOYSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -5.314 |
| Rotatable Bond Count | 14.0 |
| Logd | 6.109 |
| Compound Name | 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecen-1-yl)-1,4-naphthoquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 450.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.718228854545456 |
| 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 |
| Smiles | CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Changium Smyrnioides (Plant) Rel Props:Source_db:cmaup_ingredients