Didecyl phthalate
PubChem CID: 6788
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| Compound Synonyms | DIDECYL PHTHALATE, 84-77-5, Decyl phthalate, Di-n-decyl phthalate, Vinicizer 105, Vinysize 105, Phthalic acid, didecyl ester, 1,2-Benzenedicarboxylic acid, didecyl ester, Bis(n-decyl) phthalate, Didecyl 1,2-Benzenedicarboxylate, HSDB 5248, UNII-FI5FBN947Z, AI3-02692 (USDA), EINECS 201-561-6, FI5FBN947Z, NSC 15319, BRN 1893077, Bis(n-decyl)phthalate, DTXSID3026512, AI3-02692, didecyl benzene-1,2-dicarboxylate, MFCD00041915, NSC-15319, Didecyl Phthalate (~90%), DTXCID706512, NLA-40, CHEBI:34676, Phthalic acid, bis-n-decyl ester, 1,2-Benzenedicarboxylic acid, 1,2-didecyl ester, 1,2-Benzenedicarboxylic acid, didecyl ester (iso), C28H46O4, Dindecyl phthalate, Di-n-decylphthalat, Bis(ndecyl) phthalate, SCHEMBL49699, WLN: 10OVR BVO10, Didecyl 1,2benzenedicarboxylate, CHEMBL3182119, NSC15319, Phthalic acid, bis-n-decyl ester 100 microg/mL in Acetonitrile, Tox21_200427, Didecyl phthalate, analytical standard, AKOS015838913, CS-W011591, DS-4789, CAS-84-77-5, NCGC00248608-01, NCGC00257981-01, SY066699, 1,2Benzenedicarboxylic acid, didecyl ester, DB-264769, NS00019631, A11659, Q27116217, 201-561-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | CCCCCCCCCCOC=O)cccccc6C=O)OCCCCCCCCCC |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | didecyl benzene-1,2-dicarboxylate |
| Class | Benzene and substituted derivatives |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 11.2 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H46O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | PGIBJVOPLXHHGS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | Didecyl 1,2-benzenedicarboxylate, Didecyl 1,2-benzenedicarboxylic acid, DIDECYL phthalic acid, Di-N-decyl phthalate, Didecyl phthalate, Didecyl benzene-1,2-dicarboxylic acid, didecyl phthalate |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Didecyl phthalate |
| Kingdom | Organic compounds |
| Exact Mass | 446.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 446.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3 |
| Smiles | CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Senna Surattensis (Plant) Rel Props:Reference:ISBN:9770972795006